(5-methyl-2-propan-2-ylcyclohexyl) heptanoate

C17H32O2 — CID 10199260

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) heptanoate
SMILESCCCCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H32O2/c1-5-6-7-8-9-17(18)19-16-12-14(4)10-11-15(16)13(2)3/h13-16H,5-12H2,1-4H3
InChIKeyFCZWGCWNVXJYGP-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.96
Rot. Bonds7

About (5-methyl-2-propan-2-ylcyclohexyl) heptanoate

(5-methyl-2-propan-2-ylcyclohexyl) heptanoate (PubChem CID 10199260) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) heptanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) heptanoate
PubChem CID10199260
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) heptanoate
SMILESCCCCCCC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H32O2/c1-5-6-7-8-9-17(18)19-16-12-14(4)10-11-15(16)13(2)3/h13-16H,5-12H2,1-4H3
InChIKeyFCZWGCWNVXJYGP-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) heptanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) heptanoate (CID 10199260) is (5-methyl-2-propan-2-ylcyclohexyl) heptanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) heptanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) heptanoate is CCCCCCC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) heptanoate?
The InChIKey is FCZWGCWNVXJYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-6-7-8-9-17(18)19-16-12-14(4)10-11-15(16)13(2)3/h13-16H,5-12H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) heptanoate?
(5-methyl-2-propan-2-ylcyclohexyl) heptanoate has a molecular weight of 268.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) heptanoate is sourced from PubChem (CID 10199260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).