(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid

C30H48O4 — CID 163513665

IUPAC(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid
SMILESC=CCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C30H48O4/c1-2-3-4-5-6-7-8-9-13-19-24-28(26-29(31)32)34-30(33)25-20-14-11-10-12-16-21-27-22-17-15-18-23-27/h2,15,17-18,22-23,28H,1,3-14,16,19-21,24-26H2,(H,31,32)/t28-/m0/s1
InChIKeyDEVVGASBUVKGLR-NDEPHWFRSA-N
MW472.71 g/mol
LogP8.43
Rot. Bonds23

About (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid

(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid (PubChem CID 163513665) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid.

Molecular Properties

Compound Name(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid
PubChem CID163513665
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid
SMILESC=CCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C30H48O4/c1-2-3-4-5-6-7-8-9-13-19-24-28(26-29(31)32)34-30(33)25-20-14-11-10-12-16-21-27-22-17-15-18-23-27/h2,15,17-18,22-23,28H,1,3-14,16,19-21,24-26H2,(H,31,32)/t28-/m0/s1
InChIKeyDEVVGASBUVKGLR-NDEPHWFRSA-N
XLogP8.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 58.43
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 (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hept-6-enylbenzene
CID 15608161
dec-9-en-3-yl nonanoate
CID 173316270
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid?
The IUPAC name of (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid (CID 163513665) is (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid.
What is the SMILES notation for (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid?
The canonical SMILES for (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid is C=CCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCc1ccccc1.
What is the InChIKey of (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid?
The InChIKey is DEVVGASBUVKGLR-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H48O4/c1-2-3-4-5-6-7-8-9-13-19-24-28(26-29(31)32)34-30(33)25-20-14-11-10-12-16-21-27-22-17-15-18-23-27/h2,15,17-18,22-23,28H,1,3-14,16,19-21,24-26H2,(H,31,32)/t28-/m0/s1.
What are the key properties of (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid?
(3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid has a molecular weight of 472.71 g/mol, XLogP of 8.43, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9-phenylnonanoyloxy)pentadec-14-enoic acid is sourced from PubChem (CID 163513665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).