1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane

C17H30O — CID 19380394

IUPAC1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(OC)CC2)CC1
InChIInChI=1S/C17H30O/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18-2)13-11-16/h3,14-17H,1,4-13H2,2H3
InChIKeyWYBZATIXHWNADB-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.96
Rot. Bonds5

About 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane

1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane (PubChem CID 19380394) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane
PubChem CID19380394
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane
SMILESC=CCCC1CCC(C2CCC(OC)CC2)CC1
InChIInChI=1S/C17H30O/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18-2)13-11-16/h3,14-17H,1,4-13H2,2H3
InChIKeyWYBZATIXHWNADB-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
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-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane?
The IUPAC name of 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane (CID 19380394) is 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane is C=CCCC1CCC(C2CCC(OC)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane?
The InChIKey is WYBZATIXHWNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18-2)13-11-16/h3,14-17H,1,4-13H2,2H3.
What are the key properties of 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane?
1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane has a molecular weight of 250.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-methoxycyclohexyl)cyclohexane is sourced from PubChem (CID 19380394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).