(1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid

C14H18O4 — CID 175074133

IUPAC(1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@]1([C@@]2(C(=O)O)CC=CCC2)CC=CCC1
InChIInChI=1S/C14H18O4/c15-11(16)13(7-3-1-4-8-13)14(12(17)18)9-5-2-6-10-14/h1-3,5H,4,6-10H2,(H,15,16)(H,17,18)/t13-,14-/m0/s1
InChIKeyIAXLPHJKFFZWNL-KBPBESRZSA-N
MW250.29 g/mol
LogP2.61
Rot. Bonds3

About (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid

(1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 175074133) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID175074133
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@]1([C@@]2(C(=O)O)CC=CCC2)CC=CCC1
InChIInChI=1S/C14H18O4/c15-11(16)13(7-3-1-4-8-13)14(12(17)18)9-5-2-6-10-14/h1-3,5H,4,6-10H2,(H,15,16)(H,17,18)/t13-,14-/m0/s1
InChIKeyIAXLPHJKFFZWNL-KBPBESRZSA-N
XLogP2.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4-methylcyclohexene
CID 14144779
1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
CID 126987637
(1-phosphonocyclohex-3-en-1-yl)phosphonic acid
CID 15067938
(1R,5R)-bicyclo[3.1.0]hex-2-ene-1,5-dicarboxylic acid
CID 131186543
(4Z)-1-hydroxycyclooct-4-ene-1-carboxylic acid
CID 155414778
1-cyclopropylcyclopent-3-ene-1-carboxylic acid
CID 155943484
spiro[4.6]undeca-2,8-diene
CID 123157263
tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
CID 12857931
tricyclo[4.4.1.01,6]undeca-3,8-diene-11-carboxylic acid
CID 11074200
1-(1-hydroxycyclopropyl)cyclopropane-1-carboxylic acid
CID 130756659
1-ethylcyclohex-3-ene-1-carboxamide
CID 66765185
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
CID 90472881

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid (CID 175074133) is (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@]1([C@@]2(C(=O)O)CC=CCC2)CC=CCC1.
What is the InChIKey of (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IAXLPHJKFFZWNL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18O4/c15-11(16)13(7-3-1-4-8-13)14(12(17)18)9-5-2-6-10-14/h1-3,5H,4,6-10H2,(H,15,16)(H,17,18)/t13-,14-/m0/s1.
What are the key properties of (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid?
(1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S)-1-carboxycyclohex-3-en-1-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 175074133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).