[3-(4-pentylcyclohexyl)cyclohexyl] acetate

C19H34O2 — CID 23040988

IUPAC[3-(4-pentylcyclohexyl)cyclohexyl] acetate
SMILESCCCCCC1CCC(C2CCCC(OC(C)=O)C2)CC1
InChIInChI=1S/C19H34O2/c1-3-4-5-7-16-10-12-17(13-11-16)18-8-6-9-19(14-18)21-15(2)20/h16-19H,3-14H2,1-2H3
InChIKeyMOFLUOWOTWNXKH-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.49
Rot. Bonds6

About [3-(4-pentylcyclohexyl)cyclohexyl] acetate

[3-(4-pentylcyclohexyl)cyclohexyl] acetate (PubChem CID 23040988) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is [3-(4-pentylcyclohexyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[3-(4-pentylcyclohexyl)cyclohexyl] acetate
PubChem CID23040988
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name[3-(4-pentylcyclohexyl)cyclohexyl] acetate
SMILESCCCCCC1CCC(C2CCCC(OC(C)=O)C2)CC1
InChIInChI=1S/C19H34O2/c1-3-4-5-7-16-10-12-17(13-11-16)18-8-6-9-19(14-18)21-15(2)20/h16-19H,3-14H2,1-2H3
InChIKeyMOFLUOWOTWNXKH-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] acetate
CID 18640217
[(1R,3R)-3-(4-butylcyclohexyl)cyclohexyl] propanoate
CID 70371568
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
cis-(1R,3S)-1-pentoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane
CID 18640338
[3-(4-propylcyclohexyl)cyclohexyl] propanoate
CID 23041175
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
[3-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] butanoate
CID 23041525
[(2R,4aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 123494192
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
(3-decylcyclohexyl) 2-methylprop-2-enoate
CID 141237299
1-[(E)-but-1-enoxy]-3-(4-heptylcyclohexyl)cyclohexane
CID 70371952

Frequently Asked Questions

What is the IUPAC name of [3-(4-pentylcyclohexyl)cyclohexyl] acetate?
The IUPAC name of [3-(4-pentylcyclohexyl)cyclohexyl] acetate (CID 23040988) is [3-(4-pentylcyclohexyl)cyclohexyl] acetate.
What is the SMILES notation for [3-(4-pentylcyclohexyl)cyclohexyl] acetate?
The canonical SMILES for [3-(4-pentylcyclohexyl)cyclohexyl] acetate is CCCCCC1CCC(C2CCCC(OC(C)=O)C2)CC1.
What is the InChIKey of [3-(4-pentylcyclohexyl)cyclohexyl] acetate?
The InChIKey is MOFLUOWOTWNXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-7-16-10-12-17(13-11-16)18-8-6-9-19(14-18)21-15(2)20/h16-19H,3-14H2,1-2H3.
What are the key properties of [3-(4-pentylcyclohexyl)cyclohexyl] acetate?
[3-(4-pentylcyclohexyl)cyclohexyl] acetate has a molecular weight of 294.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-pentylcyclohexyl)cyclohexyl] acetate is sourced from PubChem (CID 23040988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).