(Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid

C16H26O4 — CID 15518097

IUPAC(Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid
SMILESCCCCC/C=C\[C@H]1COCO[C@H]1/C=C\CCC(=O)O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-9-14-12-19-13-20-15(14)10-7-8-11-16(17)18/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3,(H,17,18)/b9-6-,10-7-/t14-,15-/m0/s1
InChIKeyRKDRQYZXDMLYSJ-SSFHAOGMSA-N
MW282.38 g/mol
LogP3.53
Rot. Bonds9

About (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid

(Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid (PubChem CID 15518097) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid
PubChem CID15518097
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid
SMILESCCCCC/C=C\[C@H]1COCO[C@H]1/C=C\CCC(=O)O
InChIInChI=1S/C16H26O4/c1-2-3-4-5-6-9-14-12-19-13-20-15(14)10-7-8-11-16(17)18/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3,(H,17,18)/b9-6-,10-7-/t14-,15-/m0/s1
InChIKeyRKDRQYZXDMLYSJ-SSFHAOGMSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid with MolForge

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Related Compounds

methyl (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxolan-4-yl]pent-4-enoate
CID 10684309
heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
docos-4-enoic acid
CID 56621449
nonadec-4-enoic acid
CID 56637756
icosa-4,10,14-trienoic acid
CID 162425838
bis(undec-4-enoic acid);zinc
CID 172555666
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 5282848
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid?
The IUPAC name of (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid (CID 15518097) is (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid.
What is the SMILES notation for (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid?
The canonical SMILES for (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid is CCCCC/C=C\[C@H]1COCO[C@H]1/C=C\CCC(=O)O.
What is the InChIKey of (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid?
The InChIKey is RKDRQYZXDMLYSJ-SSFHAOGMSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-4-5-6-9-14-12-19-13-20-15(14)10-7-8-11-16(17)18/h6-7,9-10,14-15H,2-5,8,11-13H2,1H3,(H,17,18)/b9-6-,10-7-/t14-,15-/m0/s1.
What are the key properties of (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid?
(Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(4S,5S)-5-[(Z)-hept-1-enyl]-1,3-dioxan-4-yl]pent-4-enoic acid is sourced from PubChem (CID 15518097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).