2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate

C14H26O2 — CID 129191712

IUPAC2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate
SMILESCCC(OC(=O)C1(C)CCCCC1)C(C)C
InChIInChI=1S/C14H26O2/c1-5-12(11(2)3)16-13(15)14(4)9-7-6-8-10-14/h11-12H,5-10H2,1-4H3
InChIKeyJYHZUCFSOKIGFU-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.93
Rot. Bonds4

About 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate

2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate (PubChem CID 129191712) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate
PubChem CID129191712
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate
SMILESCCC(OC(=O)C1(C)CCCCC1)C(C)C
InChIInChI=1S/C14H26O2/c1-5-12(11(2)3)16-13(15)14(4)9-7-6-8-10-14/h11-12H,5-10H2,1-4H3
InChIKeyJYHZUCFSOKIGFU-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate?
The IUPAC name of 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate (CID 129191712) is 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate is CCC(OC(=O)C1(C)CCCCC1)C(C)C.
What is the InChIKey of 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate?
The InChIKey is JYHZUCFSOKIGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-12(11(2)3)16-13(15)14(4)9-7-6-8-10-14/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate?
2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate has a molecular weight of 226.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 129191712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).