2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid

C18H30O2 — CID 67844257

IUPAC2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C18H30O2/c1-3-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(4-2)18(19)20/h4,13-17H,2-3,5-12H2,1H3,(H,19,20)
InChIKeyNYWFDQVTOSFCRO-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.90
Rot. Bonds5

About 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid

2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid (PubChem CID 67844257) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid.

Molecular Properties

Compound Name2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid
PubChem CID67844257
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(C2CCC(CC)CC2)CC1
InChIInChI=1S/C18H30O2/c1-3-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(4-2)18(19)20/h4,13-17H,2-3,5-12H2,1H3,(H,19,20)
InChIKeyNYWFDQVTOSFCRO-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.90
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 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid?
The IUPAC name of 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid (CID 67844257) is 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid.
What is the SMILES notation for 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid?
The canonical SMILES for 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid is C=CC(C(=O)O)C1CCC(C2CCC(CC)CC2)CC1.
What is the InChIKey of 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid?
The InChIKey is NYWFDQVTOSFCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(4-2)18(19)20/h4,13-17H,2-3,5-12H2,1H3,(H,19,20).
What are the key properties of 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid?
2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid has a molecular weight of 278.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-enoic acid is sourced from PubChem (CID 67844257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).