(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate

C16H28O4 — CID 91111207

IUPAC(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate
SMILESCCCCCC(OC(=O)C1CCC(C)CC1)C(=O)OC
InChIInChI=1S/C16H28O4/c1-4-5-6-7-14(16(18)19-3)20-15(17)13-10-8-12(2)9-11-13/h12-14H,4-11H2,1-3H3
InChIKeyIEVWUBUUYLKIAL-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds7

About (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate

(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate (PubChem CID 91111207) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate
PubChem CID91111207
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate
SMILESCCCCCC(OC(=O)C1CCC(C)CC1)C(=O)OC
InChIInChI=1S/C16H28O4/c1-4-5-6-7-14(16(18)19-3)20-15(17)13-10-8-12(2)9-11-13/h12-14H,4-11H2,1-3H3
InChIKeyIEVWUBUUYLKIAL-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxyheptanoate
CID 87952097
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
CID 544394
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
N-heptan-2-yl-4-methylcyclohexane-1-carboxamide
CID 143290950
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
methyl 2-trimethylsilyloxyhexadecanoate
CID 524469
(1-ethoxy-1-oxohexan-2-yl) (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839940
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate?
The IUPAC name of (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate (CID 91111207) is (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate is CCCCCC(OC(=O)C1CCC(C)CC1)C(=O)OC.
What is the InChIKey of (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate?
The InChIKey is IEVWUBUUYLKIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-5-6-7-14(16(18)19-3)20-15(17)13-10-8-12(2)9-11-13/h12-14H,4-11H2,1-3H3.
What are the key properties of (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate?
(1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxoheptan-2-yl) 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 91111207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).