(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine

C72H135N3O12 — CID 159436861

IUPAC(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](C)O.CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](C)O.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H]1OC(=O)[C@@H](C)OC1=O
InChIInChI=1S/2C21H41NO2.C18H37N.2C6H8O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-21(24)20(2)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-3-5(7)10-4(2)6(8)9-3/h2*10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24);9-10H,2-8,11-19H2,1H3;2*3-4H,1-2H3/b2*11-10-;10-9-;;/t2*20-;;2*3-,4-/m10.10/s1
InChIKeyLRRMCTHPUDXALH-DCWJMIJFSA-N
MW1234.88 g/mol
LogP16.75
Rot. Bonds49

About (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine

(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine (PubChem CID 159436861) has the molecular formula C72H135N3O12 and a molecular weight of 1234.88 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine
PubChem CID159436861
Molecular FormulaC72H135N3O12
Molecular Weight1234.88 g/mol
Exact Mass1234.00
IUPAC Name(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](C)O.CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](C)O.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H]1OC(=O)[C@@H](C)OC1=O
InChIInChI=1S/2C21H41NO2.C18H37N.2C6H8O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-21(24)20(2)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-3-5(7)10-4(2)6(8)9-3/h2*10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24);9-10H,2-8,11-19H2,1H3;2*3-4H,1-2H3/b2*11-10-;10-9-;;/t2*20-;;2*3-,4-/m10.10/s1
InChIKeyLRRMCTHPUDXALH-DCWJMIJFSA-N
XLogP16.75
TPSA229.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds49
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.88
LogP ≤ 516.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine with MolForge

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Related Compounds

(2R)-2-hydroxy-N-octadec-9-enylpropanamide
CID 123550405
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
1-aminopropan-2-ol;(Z)-octadec-9-en-1-amine
CID 174940034
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
3-methyl-6-[(Z)-2-oxononadec-10-enyl]-1,4-dioxane-2,5-dione
CID 68639087
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
(Z)-hexacos-9-en-1-amine
CID 139899136
(Z)-triacont-9-en-1-amine
CID 139626552
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine?
The IUPAC name of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine (CID 159436861) is (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine.
What is the SMILES notation for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine?
The canonical SMILES for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine is CCCCCCCC/C=C\CCCCCCCCN.CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@@H](C)O.CCCCCCCC/C=C\CCCCCCCCNC(=O)[C@H](C)O.C[C@@H]1OC(=O)[C@H](C)OC1=O.C[C@H]1OC(=O)[C@@H](C)OC1=O.
What is the InChIKey of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine?
The InChIKey is LRRMCTHPUDXALH-DCWJMIJFSA-N. The full InChI is InChI=1S/2C21H41NO2.C18H37N.2C6H8O4/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-21(24)20(2)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-3-5(7)10-4(2)6(8)9-3/h2*10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24);9-10H,2-8,11-19H2,1H3;2*3-4H,1-2H3/b2*11-10-;10-9-;;/t2*20-;;2*3-,4-/m10.10/s1.
What are the key properties of (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine?
(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine has a molecular weight of 1234.88 g/mol, XLogP of 16.75, 49 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione;(2R)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(2S)-2-hydroxy-N-[(Z)-octadec-9-enyl]propanamide;(Z)-octadec-9-en-1-amine is sourced from PubChem (CID 159436861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).