3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one

C18H31ClO — CID 175787154

IUPAC3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C(=O)CCCl)CC2)CC1
InChIInChI=1S/C18H31ClO/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(20)12-13-19/h14-17H,2-13H2,1H3
InChIKeyWYDSUNUNHVEDRB-UHFFFAOYSA-N
MW298.90 g/mol
LogP5.60
Rot. Bonds6

About 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one

3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one (PubChem CID 175787154) has the molecular formula C18H31ClO and a molecular weight of 298.90 g/mol. Its IUPAC name is 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one
PubChem CID175787154
Molecular FormulaC18H31ClO
Molecular Weight298.90 g/mol
Exact Mass298.21
IUPAC Name3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C(=O)CCCl)CC2)CC1
InChIInChI=1S/C18H31ClO/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(20)12-13-19/h14-17H,2-13H2,1H3
InChIKeyWYDSUNUNHVEDRB-UHFFFAOYSA-N
XLogP5.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propylcyclohexyl)decan-1-one
CID 65424252
1-(4-propylcyclohexyl)pent-4-yn-1-one
CID 65424447
[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88674306
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
4-(oxolan-2-yl)-1-(4-propylcyclohexyl)butan-1-one
CID 65425226
bis[4-(4-propylcyclohexyl)cyclohexyl] carbonate
CID 70479427
2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl acetate
CID 69125498
3-(4-propylcyclohexyl)oxane
CID 150771088
ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal
CID 142208121

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one (CID 175787154) is 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one is CCCC1CCC(C2CCC(C(=O)CCCl)CC2)CC1.
What is the InChIKey of 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one?
The InChIKey is WYDSUNUNHVEDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClO/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18(20)12-13-19/h14-17H,2-13H2,1H3.
What are the key properties of 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one?
3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one has a molecular weight of 298.90 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one is sourced from PubChem (CID 175787154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).