(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid

C20H32O3 — CID 10914199

IUPAC(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid
SMILESC=CCCCCC(C)CCC/C=C\C#CCC[C@H](OC)C(=O)O
InChIInChI=1S/C20H32O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22)/b8-7-/t18?,19-/m0/s1
InChIKeyKHBWVVURFCWYNT-YAALGORWSA-N
MW320.47 g/mol
LogP4.98
Rot. Bonds13

About (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid

(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid (PubChem CID 10914199) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid.

Molecular Properties

Compound Name(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid
PubChem CID10914199
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid
SMILESC=CCCCCC(C)CCC/C=C\C#CCC[C@H](OC)C(=O)O
InChIInChI=1S/C20H32O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22)/b8-7-/t18?,19-/m0/s1
InChIKeyKHBWVVURFCWYNT-YAALGORWSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid?
The IUPAC name of (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid (CID 10914199) is (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid.
What is the SMILES notation for (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid?
The canonical SMILES for (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid is C=CCCCCC(C)CCC/C=C\C#CCC[C@H](OC)C(=O)O.
What is the InChIKey of (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid?
The InChIKey is KHBWVVURFCWYNT-YAALGORWSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22)/b8-7-/t18?,19-/m0/s1.
What are the key properties of (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid?
(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid has a molecular weight of 320.47 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid is sourced from PubChem (CID 10914199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).