3-methylcyclotetradec-2-ene-1-carboxylic acid

C16H28O2 — CID 123696778

IUPAC3-methylcyclotetradec-2-ene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)CCCCCCCCCCC1
InChIInChI=1S/C16H28O2/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(13-14)16(17)18/h13,15H,2-12H2,1H3,(H,17,18)
InChIKeyMQVXCDGQKZAJGH-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.94
Rot. Bonds1

About 3-methylcyclotetradec-2-ene-1-carboxylic acid

3-methylcyclotetradec-2-ene-1-carboxylic acid (PubChem CID 123696778) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-methylcyclotetradec-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-methylcyclotetradec-2-ene-1-carboxylic acid
PubChem CID123696778
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-methylcyclotetradec-2-ene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)CCCCCCCCCCC1
InChIInChI=1S/C16H28O2/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(13-14)16(17)18/h13,15H,2-12H2,1H3,(H,17,18)
InChIKeyMQVXCDGQKZAJGH-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-azacyclopentadecene-3-carboxylic acid
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trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
cyclohept-2-ene-1-carboxylic acid
CID 10606834
2-oxocyclodecane-1-carboxylic acid
CID 123244832
(8aS,9R,10R,10aS)-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylic acid
CID 11893852
2-[(1E,3R)-3-methylcyclopentadecen-1-yl]acetic acid
CID 87572402
dimethyl 2-(3-methylcyclohex-2-en-1-yl)propanedioate
CID 71399274
1,4-dimethylcyclodecene
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CID 23092761

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclotetradec-2-ene-1-carboxylic acid?
The IUPAC name of 3-methylcyclotetradec-2-ene-1-carboxylic acid (CID 123696778) is 3-methylcyclotetradec-2-ene-1-carboxylic acid.
What is the SMILES notation for 3-methylcyclotetradec-2-ene-1-carboxylic acid?
The canonical SMILES for 3-methylcyclotetradec-2-ene-1-carboxylic acid is CC1=CC(C(=O)O)CCCCCCCCCCC1.
What is the InChIKey of 3-methylcyclotetradec-2-ene-1-carboxylic acid?
The InChIKey is MQVXCDGQKZAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(13-14)16(17)18/h13,15H,2-12H2,1H3,(H,17,18).
What are the key properties of 3-methylcyclotetradec-2-ene-1-carboxylic acid?
3-methylcyclotetradec-2-ene-1-carboxylic acid has a molecular weight of 252.40 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclotetradec-2-ene-1-carboxylic acid is sourced from PubChem (CID 123696778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).