octyl 4-methylcyclohexane-1-carboxylate

C16H30O2 — CID 21044375

IUPACoctyl 4-methylcyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(C)CC1
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h14-15H,3-13H2,1-2H3
InChIKeyPVUNWVZBESPRBX-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.72
Rot. Bonds8

About octyl 4-methylcyclohexane-1-carboxylate

octyl 4-methylcyclohexane-1-carboxylate (PubChem CID 21044375) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is octyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoctyl 4-methylcyclohexane-1-carboxylate
PubChem CID21044375
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Nameoctyl 4-methylcyclohexane-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCC(C)CC1
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h14-15H,3-13H2,1-2H3
InChIKeyPVUNWVZBESPRBX-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.72
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

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Bis(2-ethylhexyl) azelate
CID 7642
Ethyl cyclohexane propionate
CID 61466
Isoamyl Laurate
CID 61386
Isoamyl palmitate
CID 3019031
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Isoamyl myristate
CID 95950
2-Methylbutyl octanoate
CID 530406

Frequently Asked Questions

What is the IUPAC name of octyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of octyl 4-methylcyclohexane-1-carboxylate (CID 21044375) is octyl 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for octyl 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for octyl 4-methylcyclohexane-1-carboxylate is CCCCCCCCOC(=O)C1CCC(C)CC1.
What is the InChIKey of octyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is PVUNWVZBESPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h14-15H,3-13H2,1-2H3.
What are the key properties of octyl 4-methylcyclohexane-1-carboxylate?
octyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 254.41 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 21044375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).