1-chloro-3-(4-heptylcyclohexyl)cyclohexane

C19H35Cl — CID 57089080

IUPAC1-chloro-3-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCCC(Cl)C2)CC1
InChIInChI=1S/C19H35Cl/c1-2-3-4-5-6-8-16-11-13-17(14-12-16)18-9-7-10-19(20)15-18/h16-19H,2-15H2,1H3
InChIKeyQKVWVHAMAKBTCN-UHFFFAOYSA-N
MW298.94 g/mol
LogP6.95
Rot. Bonds7

About 1-chloro-3-(4-heptylcyclohexyl)cyclohexane

1-chloro-3-(4-heptylcyclohexyl)cyclohexane (PubChem CID 57089080) has the molecular formula C19H35Cl and a molecular weight of 298.94 g/mol. Its IUPAC name is 1-chloro-3-(4-heptylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-3-(4-heptylcyclohexyl)cyclohexane
PubChem CID57089080
Molecular FormulaC19H35Cl
Molecular Weight298.94 g/mol
Exact Mass298.24
IUPAC Name1-chloro-3-(4-heptylcyclohexyl)cyclohexane
SMILESCCCCCCCC1CCC(C2CCCC(Cl)C2)CC1
InChIInChI=1S/C19H35Cl/c1-2-3-4-5-6-8-16-11-13-17(14-12-16)18-9-7-10-19(20)15-18/h16-19H,2-15H2,1H3
InChIKeyQKVWVHAMAKBTCN-UHFFFAOYSA-N
XLogP6.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.94
LogP ≤ 56.95
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

trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
3-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 23041038
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
cis-(1S,3R)-1-butyl-3-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexane
CID 18640233
1-chloro-3-octylcycloheptane
CID 64508409
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-heptylcyclohexyl)cyclohexane?
The IUPAC name of 1-chloro-3-(4-heptylcyclohexyl)cyclohexane (CID 57089080) is 1-chloro-3-(4-heptylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-chloro-3-(4-heptylcyclohexyl)cyclohexane?
The canonical SMILES for 1-chloro-3-(4-heptylcyclohexyl)cyclohexane is CCCCCCCC1CCC(C2CCCC(Cl)C2)CC1.
What is the InChIKey of 1-chloro-3-(4-heptylcyclohexyl)cyclohexane?
The InChIKey is QKVWVHAMAKBTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35Cl/c1-2-3-4-5-6-8-16-11-13-17(14-12-16)18-9-7-10-19(20)15-18/h16-19H,2-15H2,1H3.
What are the key properties of 1-chloro-3-(4-heptylcyclohexyl)cyclohexane?
1-chloro-3-(4-heptylcyclohexyl)cyclohexane has a molecular weight of 298.94 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-heptylcyclohexyl)cyclohexane is sourced from PubChem (CID 57089080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).