1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane

C22H40O — CID 57181103

IUPAC1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane
SMILESCCCCC=CC1CCC(C2CCC(OCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-5-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-18-6-4-2/h8-9,19-22H,3-7,10-18H2,1-2H3
InChIKeyKICURROUGMTLFN-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.91
Rot. Bonds9

About 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane

1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane (PubChem CID 57181103) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane
PubChem CID57181103
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane
SMILESCCCCC=CC1CCC(C2CCC(OCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-5-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-18-6-4-2/h8-9,19-22H,3-7,10-18H2,1-2H3
InChIKeyKICURROUGMTLFN-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-pent-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19380462
1-butoxy-4-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414741
1-butoxy-4-[4-[4-[(E)-2-(4-ethenylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]cyclohexane
CID 130414711
[(E)-hex-1-enyl]cyclopropane
CID 5352188
1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane
CID 54280459
1-ethoxy-4-[2-(4-hex-1-enylcyclohexyl)ethyl]cyclohexane
CID 57154676
1-hexoxy-4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexane
CID 57274061
1-chloro-4-[4-[(E)-hex-1-enyl]cyclohexyl]cyclohexane
CID 138567412
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589
1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
CID 19380357
1-[(E)-hex-1-enyl]-4-[(E)-prop-1-enyl]cyclohexane
CID 140650689
1-[(E)-pent-1-enyl]-4-[2-(4-propoxycyclohexyl)ethyl]cyclohexane
CID 19380399

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane?
The IUPAC name of 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane (CID 57181103) is 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane?
The canonical SMILES for 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane is CCCCC=CC1CCC(C2CCC(OCCCC)CC2)CC1.
What is the InChIKey of 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane?
The InChIKey is KICURROUGMTLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-3-5-7-8-9-19-10-12-20(13-11-19)21-14-16-22(17-15-21)23-18-6-4-2/h8-9,19-22H,3-7,10-18H2,1-2H3.
What are the key properties of 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane?
1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane has a molecular weight of 320.56 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane is sourced from PubChem (CID 57181103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).