1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid

C19H30O2 — CID 70579578

IUPAC1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=CCC1(CC=C)CCC(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C19H30O2/c1-3-10-18(11-4-2)14-8-16(9-15-18)19(17(20)21)12-6-5-7-13-19/h3-4,16H,1-2,5-15H2,(H,20,21)
InChIKeyCDGROVASFYNKIC-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.35
Rot. Bonds6

About 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid

1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 70579578) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID70579578
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=CCC1(CC=C)CCC(C2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C19H30O2/c1-3-10-18(11-4-2)14-8-16(9-15-18)19(17(20)21)12-6-5-7-13-19/h3-4,16H,1-2,5-15H2,(H,20,21)
InChIKeyCDGROVASFYNKIC-UHFFFAOYSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid (CID 70579578) is 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid is C=CCC1(CC=C)CCC(C2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is CDGROVASFYNKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-10-18(11-4-2)14-8-16(9-15-18)19(17(20)21)12-6-5-7-13-19/h3-4,16H,1-2,5-15H2,(H,20,21).
What are the key properties of 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid?
1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 290.45 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70579578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).