(Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid

C36H66O4S — CID 102060503

IUPAC(Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid
SMILESCCCCCCCC/C(=C/CCCCCCCC(=O)O)S/C(=C\CCCCCCCC(=O)O)CCCCCCCC
InChIInChI=1S/C36H66O4S/c1-3-5-7-9-15-21-27-33(29-23-17-11-13-19-25-31-35(37)38)41-34(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-36(39)40/h29-30H,3-28,31-32H2,1-2H3,(H,37,38)(H,39,40)/b33-29-,34-30-
InChIKeyQVBFDXUAUZMQKY-YIVISXGPSA-N
MW594.99 g/mol
LogP12.62
Rot. Bonds32

About (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid

(Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid (PubChem CID 102060503) has the molecular formula C36H66O4S and a molecular weight of 594.99 g/mol. Its IUPAC name is (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid
PubChem CID102060503
Molecular FormulaC36H66O4S
Molecular Weight594.99 g/mol
Exact Mass594.47
IUPAC Name(Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid
SMILESCCCCCCCC/C(=C/CCCCCCCC(=O)O)S/C(=C\CCCCCCCC(=O)O)CCCCCCCC
InChIInChI=1S/C36H66O4S/c1-3-5-7-9-15-21-27-33(29-23-17-11-13-19-25-31-35(37)38)41-34(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-36(39)40/h29-30H,3-28,31-32H2,1-2H3,(H,37,38)(H,39,40)/b33-29-,34-30-
InChIKeyQVBFDXUAUZMQKY-YIVISXGPSA-N
XLogP12.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.99
LogP ≤ 512.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid?
The IUPAC name of (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid (CID 102060503) is (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid.
What is the SMILES notation for (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid?
The canonical SMILES for (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid is CCCCCCCC/C(=C/CCCCCCCC(=O)O)S/C(=C\CCCCCCCC(=O)O)CCCCCCCC.
What is the InChIKey of (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid?
The InChIKey is QVBFDXUAUZMQKY-YIVISXGPSA-N. The full InChI is InChI=1S/C36H66O4S/c1-3-5-7-9-15-21-27-33(29-23-17-11-13-19-25-31-35(37)38)41-34(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-36(39)40/h29-30H,3-28,31-32H2,1-2H3,(H,37,38)(H,39,40)/b33-29-,34-30-.
What are the key properties of (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid?
(Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid has a molecular weight of 594.99 g/mol, XLogP of 12.62, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-10-[(Z)-1-carboxyheptadec-8-en-9-yl]sulfanyloctadec-9-enoic acid is sourced from PubChem (CID 102060503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).