(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid

C14H20O4 — CID 927461

IUPAC(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC(C)=CCCC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyIOFGDWLJZRGXRM-NWDGAFQWSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds5

About (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid

(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 927461) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID927461
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC(C)=CCCC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIInChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyIOFGDWLJZRGXRM-NWDGAFQWSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid (CID 927461) is (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid is CC(C)=CCCC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1.
What is the InChIKey of (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is IOFGDWLJZRGXRM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid?
(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 927461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).