trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid

C14H20O4 — CID 1354900

IUPACtrans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)=CC/C=C1\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/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+/t11-,12-/m0/s1
InChIKeyHDZCYWICCGGCST-AMYKANGRSA-N
MW252.31 g/mol
LogP2.85
Rot. Bonds4

About trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid

trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid (PubChem CID 1354900) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
PubChem CID1354900
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nametrans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid
SMILESCC(C)=CC/C=C1\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/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+/t11-,12-/m0/s1
InChIKeyHDZCYWICCGGCST-AMYKANGRSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

(4E)-4-propylidenecyclohexane-1,2-diol
CID 68778200
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
2-methyl-5-propan-2-ylidenecyclohexane-1-carboxylic acid
CID 69136768
2-(4-methylcyclohexylidene)acetic acid
CID 4169398
(3Z)-1-methyl-3-propylidenecyclopentane
CID 144536317
3-hydroxy-2-methylcyclopentane-1-carboxylic acid
CID 55301199
trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
(2S,3R)-2-(methoxymethyl)-6-oxopiperidine-3-carboxylic acid
CID 90488095
1-(2-hydroxycyclopentyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372128

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid (CID 1354900) is trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid is CC(C)=CC/C=C1\CC[C@H](C(=O)O)[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is HDZCYWICCGGCST-AMYKANGRSA-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/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/b10-5+/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid?
trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S,4E)-4-(4-methylpent-3-enylidene)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 1354900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).