1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane

C22H37Cl — CID 129130549

IUPAC1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane
SMILESCC/C(=C\C=C(/C)Cl)C1CCC(C2CCCC(CC)CC2)CC1
InChIInChI=1S/C22H37Cl/c1-4-18-7-6-8-20(12-10-18)22-15-13-21(14-16-22)19(5-2)11-9-17(3)23/h9,11,18,20-22H,4-8,10,12-16H2,1-3H3/b17-9+,19-11+
InChIKeyHGHQQLCYUCBXDR-HRRFGWGBSA-N
MW336.99 g/mol
LogP7.88
Rot. Bonds5

About 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane

1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane (PubChem CID 129130549) has the molecular formula C22H37Cl and a molecular weight of 336.99 g/mol. Its IUPAC name is 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane.

Molecular Properties

Compound Name1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane
PubChem CID129130549
Molecular FormulaC22H37Cl
Molecular Weight336.99 g/mol
Exact Mass336.26
IUPAC Name1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane
SMILESCC/C(=C\C=C(/C)Cl)C1CCC(C2CCCC(CC)CC2)CC1
InChIInChI=1S/C22H37Cl/c1-4-18-7-6-8-20(12-10-18)22-15-13-21(14-16-22)19(5-2)11-9-17(3)23/h9,11,18,20-22H,4-8,10,12-16H2,1-3H3/b17-9+,19-11+
InChIKeyHGHQQLCYUCBXDR-HRRFGWGBSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.99
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-ethylcyclohexyl)cyclohexane
CID 21015051
1-ethyl-4-(4-ethylcyclohexyl)cyclohexane
CID 19850408
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-ethylcyclohexyl)methanone
CID 114975947
7-ethyl-3-(3-ethylcyclohexyl)bicyclo[9.4.0]pentadecane
CID 58552621
6-chloroocta-3,5,7-trien-3-ylcyclopropane
CID 123269942
1-ethyl-4-[4-[(3E)-3-fluoro-5-methylhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
CID 142358346
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
1-(3-ethylcyclohexyl)ethanethione
CID 175971098
(3-ethylcyclopentyl)cyclohexane
CID 142208206
2-(4-ethylcyclohexyl)prop-1-ene-1,3-diol
CID 139627974
1-cyclohexylethyl 4-(4-ethylcycloheptyl)cyclohexane-1-carboxylate
CID 143266128
3-cyclopropyl-N-(4-ethylcyclohexyl)cyclohexan-1-amine
CID 64623583

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane?
The IUPAC name of 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane (CID 129130549) is 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane.
What is the SMILES notation for 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane?
The canonical SMILES for 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane is CC/C(=C\C=C(/C)Cl)C1CCC(C2CCCC(CC)CC2)CC1.
What is the InChIKey of 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane?
The InChIKey is HGHQQLCYUCBXDR-HRRFGWGBSA-N. The full InChI is InChI=1S/C22H37Cl/c1-4-18-7-6-8-20(12-10-18)22-15-13-21(14-16-22)19(5-2)11-9-17(3)23/h9,11,18,20-22H,4-8,10,12-16H2,1-3H3/b17-9+,19-11+.
What are the key properties of 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane?
1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane has a molecular weight of 336.99 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]cyclohexyl]-4-ethylcycloheptane is sourced from PubChem (CID 129130549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).