(1-methyl-4-propan-2-ylcyclohexyl) hexanoate

C16H30O2 — CID 175603436

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
SMILESCCCCCC(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C16H30O2/c1-5-6-7-8-15(17)18-16(4)11-9-14(10-12-16)13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyDYRPAHQNEWHJRQ-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.71
Rot. Bonds6

About (1-methyl-4-propan-2-ylcyclohexyl) hexanoate

(1-methyl-4-propan-2-ylcyclohexyl) hexanoate (PubChem CID 175603436) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) hexanoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
PubChem CID175603436
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
SMILESCCCCCC(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C16H30O2/c1-5-6-7-8-15(17)18-16(4)11-9-14(10-12-16)13(2)3/h13-14H,5-12H2,1-4H3
InChIKeyDYRPAHQNEWHJRQ-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.71
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

(1-methyl-4-propan-2-ylcyclohexyl) (3R)-3-hydroxybutanoate
CID 86647225
bis(1-methyl-4-propan-2-ylcyclohexyl) 2,2-dimethylbutanedioate
CID 141067739
bis(1-methyl-4-propan-2-ylcyclohexyl) 2-methylpropanedioate
CID 154133778
1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
(1-octylcyclopropyl) octanoate
CID 21488075
2-hydroxyethyl (1-methyl-4-propan-2-ylcyclohexyl) carbonate
CID 138488184
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
propan-2-yl undecanoate
CID 3016538
[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate
CID 54552026
[cyclopropyl(iodo)methyl] hexadecanoate
CID 172567192

Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) hexanoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) hexanoate (CID 175603436) is (1-methyl-4-propan-2-ylcyclohexyl) hexanoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) hexanoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) hexanoate is CCCCCC(=O)OC1(C)CCC(C(C)C)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) hexanoate?
The InChIKey is DYRPAHQNEWHJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-6-7-8-15(17)18-16(4)11-9-14(10-12-16)13(2)3/h13-14H,5-12H2,1-4H3.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) hexanoate?
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate has a molecular weight of 254.41 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) hexanoate is sourced from PubChem (CID 175603436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).