1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane

C34H63Cl — CID 139720007

IUPAC1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane
SMILESCCCCCCC1(CCC2CCC(CCC3CCC(CCCCCCCl)CC3)CC2)CCCCC1
InChIInChI=1S/C34H63Cl/c1-2-3-4-9-25-34(26-10-7-11-27-34)28-24-33-22-20-32(21-23-33)19-18-31-16-14-30(15-17-31)13-8-5-6-12-29-35/h30-33H,2-29H2,1H3
InChIKeyWHENVLUDUHLSJC-UHFFFAOYSA-N
MW507.33 g/mol
LogP12.27
Rot. Bonds17

About 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane

1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane (PubChem CID 139720007) has the molecular formula C34H63Cl and a molecular weight of 507.33 g/mol. Its IUPAC name is 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane.

Molecular Properties

Compound Name1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane
PubChem CID139720007
Molecular FormulaC34H63Cl
Molecular Weight507.33 g/mol
Exact Mass506.46
IUPAC Name1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane
SMILESCCCCCCC1(CCC2CCC(CCC3CCC(CCCCCCCl)CC3)CC2)CCCCC1
InChIInChI=1S/C34H63Cl/c1-2-3-4-9-25-34(26-10-7-11-27-34)28-24-33-22-20-32(21-23-33)19-18-31-16-14-30(15-17-31)13-8-5-6-12-29-35/h30-33H,2-29H2,1H3
InChIKeyWHENVLUDUHLSJC-UHFFFAOYSA-N
XLogP12.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.33
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
1-(chloromethyl)-1-pentylcyclohexane
CID 66036692
1-ethyl-1-hexyl-4-(4-hexylcyclohexyl)cyclohexane
CID 18597123
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 70376577
1-[2-[1-(4-chlorobutyl)cyclohexyl]ethyl]-4-pentylbenzene
CID 57060475

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane?
The IUPAC name of 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane (CID 139720007) is 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane.
What is the SMILES notation for 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane?
The canonical SMILES for 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane is CCCCCCC1(CCC2CCC(CCC3CCC(CCCCCCCl)CC3)CC2)CCCCC1.
What is the InChIKey of 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane?
The InChIKey is WHENVLUDUHLSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63Cl/c1-2-3-4-9-25-34(26-10-7-11-27-34)28-24-33-22-20-32(21-23-33)19-18-31-16-14-30(15-17-31)13-8-5-6-12-29-35/h30-33H,2-29H2,1H3.
What are the key properties of 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane?
1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane has a molecular weight of 507.33 g/mol, XLogP of 12.27, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-chlorohexyl)cyclohexyl]ethyl]-4-[2-(1-hexylcyclohexyl)ethyl]cyclohexane is sourced from PubChem (CID 139720007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).