(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate

C27H44O2 — CID 123675780

IUPAC(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
SMILESCCC1(OC(=O)c2cccc(C(CC(C)(C)C)C(C)(CC)CC)c2)CCCCC1
InChIInChI=1S/C27H44O2/c1-8-26(7,9-2)23(20-25(4,5)6)21-15-14-16-22(19-21)24(28)29-27(10-3)17-12-11-13-18-27/h14-16,19,23H,8-13,17-18,20H2,1-7H3
InChIKeyMWYSQEFCWGZYTO-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.30
Rot. Bonds8

About (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate

(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate (PubChem CID 123675780) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
PubChem CID123675780
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate
SMILESCCC1(OC(=O)c2cccc(C(CC(C)(C)C)C(C)(CC)CC)c2)CCCCC1
InChIInChI=1S/C27H44O2/c1-8-26(7,9-2)23(20-25(4,5)6)21-15-14-16-22(19-21)24(28)29-27(10-3)17-12-11-13-18-27/h14-16,19,23H,8-13,17-18,20H2,1-7H3
InChIKeyMWYSQEFCWGZYTO-UHFFFAOYSA-N
XLogP8.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-ethylcyclohexyl)oxycarbonylbenzenesulfonic acid
CID 174249446
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713
tert-butyl 3-butan-2-ylbenzoate;2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate;2-cyclopentylpropan-2-yl 3-butan-2-ylbenzoate;(1-ethylcyclohexyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 3-butan-2-ylbenzoate;2-methylbutan-2-yl 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 160673572
(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 59409248
(1-ethylcyclopentyl) 2-methyl-3-phenylbutanoate
CID 58836378
(1-ethylcyclohexyl) 3,5-bis(fluorosulfonyloxy)benzoate
CID 126604209
(1-ethylcyclopentyl) 6-(2,5-dimethylhex-1-en-3-yl)naphthalene-2-carboxylate
CID 123753086
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
(1-ethylcyclopentyl) 3-ethenyl-5-hydroxybenzoate
CID 164960055
(1-ethylcyclopentyl) 4-(2-ethenoxyethoxy)-3-iodobenzoate
CID 172518364
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate?
The IUPAC name of (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate (CID 123675780) is (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate?
The canonical SMILES for (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate is CCC1(OC(=O)c2cccc(C(CC(C)(C)C)C(C)(CC)CC)c2)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate?
The InChIKey is MWYSQEFCWGZYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-8-26(7,9-2)23(20-25(4,5)6)21-15-14-16-22(19-21)24(28)29-27(10-3)17-12-11-13-18-27/h14-16,19,23H,8-13,17-18,20H2,1-7H3.
What are the key properties of (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate?
(1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate has a molecular weight of 400.65 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3-(5-ethyl-2,2,5-trimethylheptan-4-yl)benzoate is sourced from PubChem (CID 123675780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).