3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid

C21H38O4 — CID 70926069

IUPAC3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid
SMILESCCCCOC(=O)C(CCCC)(C1CCCCC1)C(C(=O)O)C(C)C
InChIInChI=1S/C21H38O4/c1-5-7-14-21(17-12-10-9-11-13-17,18(16(3)4)19(22)23)20(24)25-15-8-6-2/h16-18H,5-15H2,1-4H3,(H,22,23)
InChIKeyCEIIKJAQWJVCPM-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.44
Rot. Bonds11

About 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid

3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid (PubChem CID 70926069) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid
PubChem CID70926069
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid
SMILESCCCCOC(=O)C(CCCC)(C1CCCCC1)C(C(=O)O)C(C)C
InChIInChI=1S/C21H38O4/c1-5-7-14-21(17-12-10-9-11-13-17,18(16(3)4)19(22)23)20(24)25-15-8-6-2/h16-18H,5-15H2,1-4H3,(H,22,23)
InChIKeyCEIIKJAQWJVCPM-UHFFFAOYSA-N
XLogP5.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxycarbonyl-3-cyclopentyl-2-ethylheptanoic acid
CID 70926011
3-cyclopentyl-3-ethoxycarbonyl-2-propan-2-ylpentanoic acid
CID 70869370
butyl 2-cyclopentyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297171
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
CID 70926464
dibutyl 2-butyl-2-propan-2-ylpropanedioate
CID 57179472
dipentyl 2-butyl-2-cyclopentylbutanedioate
CID 150556200
diethyl 2-cyclohexyl-3-methyl-2-(2-methylpropyl)butanedioate
CID 174616353
butyl 2-butyl-2-propan-2-ylhexanoate
CID 175170157
butyl 2-cyano-2,3-dicyclohexyloctanoate
CID 175410080
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
1-O-butyl 3-O-(1-cyclohexylethyl) 2-butylpropanedioate
CID 174872844
dipentyl 2,3-dicyclohexyloxy-2,3-diethylbutanedioate
CID 139989336

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid?
The IUPAC name of 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid (CID 70926069) is 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid?
The canonical SMILES for 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid is CCCCOC(=O)C(CCCC)(C1CCCCC1)C(C(=O)O)C(C)C.
What is the InChIKey of 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid?
The InChIKey is CEIIKJAQWJVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-14-21(17-12-10-9-11-13-17,18(16(3)4)19(22)23)20(24)25-15-8-6-2/h16-18H,5-15H2,1-4H3,(H,22,23).
What are the key properties of 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid?
3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid has a molecular weight of 354.53 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-cyclohexyl-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 70926069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).