(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid

C19H32O4 — CID 91166100

IUPAC(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid
SMILESCCC=CC[C@@H]1O[C@@H]1C=C[C@@H](O)CCCCCCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-7-12-17-18(23-17)14-13-16(20)11-9-6-5-8-10-15(2)19(21)22/h4,7,13-18,20H,3,5-6,8-12H2,1-2H3,(H,21,22)/t15?,16-,17-,18+/m0/s1
InChIKeyXNAJWNPOAWRXGA-XFYFCPPXSA-N
MW324.46 g/mol
LogP4.09
Rot. Bonds13

About (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid

(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid (PubChem CID 91166100) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid.

Molecular Properties

Compound Name(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid
PubChem CID91166100
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid
SMILESCCC=CC[C@@H]1O[C@@H]1C=C[C@@H](O)CCCCCCC(C)C(=O)O
InChIInChI=1S/C19H32O4/c1-3-4-7-12-17-18(23-17)14-13-16(20)11-9-6-5-8-10-15(2)19(21)22/h4,7,13-18,20H,3,5-6,8-12H2,1-2H3,(H,21,22)/t15?,16-,17-,18+/m0/s1
InChIKeyXNAJWNPOAWRXGA-XFYFCPPXSA-N
XLogP4.09
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[(2S,3R)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]oxiran-2-yl]-2-methyloctanoic acid
CID 87894415
(E)-9-oxo-11-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid
CID 163103644
(E)-2-methyl-7-(3-nonyloxiran-2-yl)-5-oxohept-6-enoic acid
CID 156679704
(5E,9E)-8-hydroxy-10-[3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 5353666
(5Z,9E)-8-hydroxy-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid
CID 23639334
2-methyl-4-[3-[(E)-3-oxododec-1-enyl]oxiran-2-yl]butanoic acid
CID 156679544
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
CID 13234569
(E)-3-[(2R,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]prop-2-enal
CID 102101299
(E,6S)-8-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116151
(E,6R)-8-[(1R,2S,3S,5R)-3,5-dihydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]-6-hydroxyoct-7-enoic acid
CID 171116145
15-[(2R,3R)-3-pent-2-enyloxiran-2-yl]pentadeca-4,7,10,12,14-pentaenoic acid
CID 90854616

Frequently Asked Questions

What is the IUPAC name of (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid?
The IUPAC name of (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid (CID 91166100) is (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid.
What is the SMILES notation for (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid?
The canonical SMILES for (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid is CCC=CC[C@@H]1O[C@@H]1C=C[C@@H](O)CCCCCCC(C)C(=O)O.
What is the InChIKey of (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid?
The InChIKey is XNAJWNPOAWRXGA-XFYFCPPXSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-7-12-17-18(23-17)14-13-16(20)11-9-6-5-8-10-15(2)19(21)22/h4,7,13-18,20H,3,5-6,8-12H2,1-2H3,(H,21,22)/t15?,16-,17-,18+/m0/s1.
What are the key properties of (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid?
(9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-hydroxy-2-methyl-11-[(2R,3S)-3-pent-2-enyloxiran-2-yl]undec-10-enoic acid is sourced from PubChem (CID 91166100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).