(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate

C16H30O2 — CID 123610766

IUPAC(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate
SMILESCC(C)C1CCC(OC(=O)C(C)C(C)(C)C)CC1
InChIInChI=1S/C16H30O2/c1-11(2)13-7-9-14(10-8-13)18-15(17)12(3)16(4,5)6/h11-14H,7-10H2,1-6H3
InChIKeyDDMUUKUEXGIETQ-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.43
Rot. Bonds3

About (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate

(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate (PubChem CID 123610766) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate
PubChem CID123610766
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate
SMILESCC(C)C1CCC(OC(=O)C(C)C(C)(C)C)CC1
InChIInChI=1S/C16H30O2/c1-11(2)13-7-9-14(10-8-13)18-15(17)12(3)16(4,5)6/h11-14H,7-10H2,1-6H3
InChIKeyDDMUUKUEXGIETQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propan-2-ylcyclohexyl) carbamate
CID 122545653
cyclopropyl 3,3,3-trifluoro-2-methylpropanoate
CID 163905961
cyclopropyl 2-methylpropanoate
CID 54511576
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
cyclopentyl (2S)-2-amino-2-cyclopropylacetate
CID 94554301
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 61278229
ethyl 2-hydroxy-2-(4-propan-2-ylcyclohexyl)propanoate
CID 79299326
[4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylpropanoate
CID 150017281
tert-butyl (4-propan-2-yloxycarbonyloxycyclohexyl) carbonate
CID 23066882

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate?
The IUPAC name of (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate (CID 123610766) is (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate?
The canonical SMILES for (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate is CC(C)C1CCC(OC(=O)C(C)C(C)(C)C)CC1.
What is the InChIKey of (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate?
The InChIKey is DDMUUKUEXGIETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-11(2)13-7-9-14(10-8-13)18-15(17)12(3)16(4,5)6/h11-14H,7-10H2,1-6H3.
What are the key properties of (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate?
(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate has a molecular weight of 254.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate is sourced from PubChem (CID 123610766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).