(1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid

C12H18O4 — CID 25198174

IUPAC(1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyINXJQMMKZOVSFB-UWVGGRQHSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds5

About (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 25198174) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID25198174
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H18O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyINXJQMMKZOVSFB-UWVGGRQHSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
1,2-Bis(2-ethylhexyl) 4-cyclohexene-1,2-dicarboxylate
CID 520413
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
1,2-Di-2-propen-1-yl 4-cyclohexene-1,2-dicarboxylate
CID 101155
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 107083
4-Cyclohexene-1,2-dicarboxylic acid, trans-
CID 7045644
2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate
CID 5325907
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 25198174) is (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is INXJQMMKZOVSFB-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-butoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 25198174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).