(E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid

C13H22O2 — CID 143057505

IUPAC(E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid
SMILESC/C=C/[C@@H](C[C@H]1CCCC[C@@H]1C)C(=O)O
InChIInChI=1S/C13H22O2/c1-3-6-12(13(14)15)9-11-8-5-4-7-10(11)2/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,14,15)/b6-3+/t10-,11+,12-/m0/s1
InChIKeyRKSXLCAIVCHVJO-DIAZGMHKSA-N
MW210.32 g/mol
LogP3.48
Rot. Bonds4

About (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid

(E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid (PubChem CID 143057505) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid
PubChem CID143057505
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid
SMILESC/C=C/[C@@H](C[C@H]1CCCC[C@@H]1C)C(=O)O
InChIInChI=1S/C13H22O2/c1-3-6-12(13(14)15)9-11-8-5-4-7-10(11)2/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,14,15)/b6-3+/t10-,11+,12-/m0/s1
InChIKeyRKSXLCAIVCHVJO-DIAZGMHKSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid?
The IUPAC name of (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid (CID 143057505) is (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid.
What is the SMILES notation for (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid?
The canonical SMILES for (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid is C/C=C/[C@@H](C[C@H]1CCCC[C@@H]1C)C(=O)O.
What is the InChIKey of (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid?
The InChIKey is RKSXLCAIVCHVJO-DIAZGMHKSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-6-12(13(14)15)9-11-8-5-4-7-10(11)2/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,14,15)/b6-3+/t10-,11+,12-/m0/s1.
What are the key properties of (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid?
(E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[[(1R,2S)-2-methylcyclohexyl]methyl]pent-3-enoic acid is sourced from PubChem (CID 143057505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).