carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene

C22H32O3 — CID 70500891

IUPACcarbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
SMILESC=CCC1CCC(c2ccc(C3CCCCC3)cc2)CC1.O=C(O)O
InChIInChI=1S/C21H30.CH2O3/c1-2-6-17-9-11-19(12-10-17)21-15-13-20(14-16-21)18-7-4-3-5-8-18;2-1(3)4/h2,13-19H,1,3-12H2;(H2,2,3,4)
InChIKeyPSXZOJYYQKIVCR-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.81
Rot. Bonds4

About carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene

carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene (PubChem CID 70500891) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene.

Molecular Properties

Compound Namecarbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
PubChem CID70500891
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namecarbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
SMILESC=CCC1CCC(c2ccc(C3CCCCC3)cc2)CC1.O=C(O)O
InChIInChI=1S/C21H30.CH2O3/c1-2-6-17-9-11-19(12-10-17)21-15-13-20(14-16-21)18-7-4-3-5-8-18;2-1(3)4/h2,13-19H,1,3-12H2;(H2,2,3,4)
InChIKeyPSXZOJYYQKIVCR-UHFFFAOYSA-N
XLogP6.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.81
H-Bond Donors ≤ 52
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 carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene?
The IUPAC name of carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene (CID 70500891) is carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene.
What is the SMILES notation for carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene?
The canonical SMILES for carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene is C=CCC1CCC(c2ccc(C3CCCCC3)cc2)CC1.O=C(O)O.
What is the InChIKey of carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene?
The InChIKey is PSXZOJYYQKIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30.CH2O3/c1-2-6-17-9-11-19(12-10-17)21-15-13-20(14-16-21)18-7-4-3-5-8-18;2-1(3)4/h2,13-19H,1,3-12H2;(H2,2,3,4).
What are the key properties of carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene?
carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene has a molecular weight of 344.50 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene is sourced from PubChem (CID 70500891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).