(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate

C16H28O3 — CID 71616044

IUPAC(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESCC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12/h11-14,17H,4-10H2,1-3H3
InChIKeyHVPYGCDSEWBRAG-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.30
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate

(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate (PubChem CID 71616044) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
PubChem CID71616044
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
SMILESCC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12/h11-14,17H,4-10H2,1-3H3
InChIKeyHVPYGCDSEWBRAG-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate (CID 71616044) is (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate is CC1CC(OC(=O)C2CCC(O)CC2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is HVPYGCDSEWBRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-8-14(10-16(2,3)9-11)19-15(18)12-4-6-13(17)7-5-12/h11-14,17H,4-10H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate?
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 71616044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).