4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid

C30H40O5S — CID 14015556

IUPAC4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)cc2)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C30H40O5S/c1-2-3-4-5-6-9-23-14-16-24(17-15-23)10-7-12-28(27(31)11-8-13-29(32)33)36-22-25-18-20-26(21-19-25)30(34)35/h7,12,14-21,27-28,31H,2-6,8-11,13,22H2,1H3,(H,32,33)(H,34,35)/b12-7-/t27-,28+/m0/s1
InChIKeyKLXCTWUJNWZXCC-QUCVIOJBSA-N
MW512.71 g/mol
LogP6.91
Rot. Bonds18

About 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid

4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid (PubChem CID 14015556) has the molecular formula C30H40O5S and a molecular weight of 512.71 g/mol. Its IUPAC name is 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
PubChem CID14015556
Molecular FormulaC30H40O5S
Molecular Weight512.71 g/mol
Exact Mass512.26
IUPAC Name4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid
SMILESCCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)cc2)[C@@H](O)CCCC(=O)O)cc1
InChIInChI=1S/C30H40O5S/c1-2-3-4-5-6-9-23-14-16-24(17-15-23)10-7-12-28(27(31)11-8-13-29(32)33)36-22-25-18-20-26(21-19-25)30(34)35/h7,12,14-21,27-28,31H,2-6,8-11,13,22H2,1H3,(H,32,33)(H,34,35)/b12-7-/t27-,28+/m0/s1
InChIKeyKLXCTWUJNWZXCC-QUCVIOJBSA-N
XLogP6.91
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid (CID 14015556) is 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid is CCCCCCCc1ccc(C/C=C\[C@@H](SCc2ccc(C(=O)O)cc2)[C@@H](O)CCCC(=O)O)cc1.
What is the InChIKey of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
The InChIKey is KLXCTWUJNWZXCC-QUCVIOJBSA-N. The full InChI is InChI=1S/C30H40O5S/c1-2-3-4-5-6-9-23-14-16-24(17-15-23)10-7-12-28(27(31)11-8-13-29(32)33)36-22-25-18-20-26(21-19-25)30(34)35/h7,12,14-21,27-28,31H,2-6,8-11,13,22H2,1H3,(H,32,33)(H,34,35)/b12-7-/t27-,28+/m0/s1.
What are the key properties of 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid?
4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid has a molecular weight of 512.71 g/mol, XLogP of 6.91, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z,4R,5S)-8-carboxy-1-(4-heptylphenyl)-5-hydroxyoct-2-en-4-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 14015556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).