(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid

C20H34O3 — CID 11067245

IUPAC(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid
SMILESC=CCCCCC(C)CCCCCC#CCC[C@H](OC)C(=O)O
InChIInChI=1S/C20H34O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,18-19H,1,5-8,10,12-17H2,2-3H3,(H,21,22)/t18?,19-/m0/s1
InChIKeyQVPPXGQQEKCQFT-GGYWPGCISA-N
MW322.49 g/mol
LogP5.20
Rot. Bonds14

About (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid

(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid (PubChem CID 11067245) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid
PubChem CID11067245
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid
SMILESC=CCCCCC(C)CCCCCC#CCC[C@H](OC)C(=O)O
InChIInChI=1S/C20H34O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,18-19H,1,5-8,10,12-17H2,2-3H3,(H,21,22)/t18?,19-/m0/s1
InChIKeyQVPPXGQQEKCQFT-GGYWPGCISA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.20
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid?
The IUPAC name of (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid (CID 11067245) is (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid.
What is the SMILES notation for (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid?
The canonical SMILES for (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid is C=CCCCCC(C)CCCCCC#CCC[C@H](OC)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid?
The InChIKey is QVPPXGQQEKCQFT-GGYWPGCISA-N. The full InChI is InChI=1S/C20H34O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,18-19H,1,5-8,10,12-17H2,2-3H3,(H,21,22)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid?
(2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoic acid is sourced from PubChem (CID 11067245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).