(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid

C9H14O2 — CID 12956886

IUPAC(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid
SMILESC[C@H]1CCCC/C1=C\C(=O)O
InChIInChI=1S/C9H14O2/c1-7-4-2-3-5-8(7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+/t7-/m0/s1
InChIKeyWVSXBGYIOYCXSA-DGUDBNDOSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds1

About (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid

(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid (PubChem CID 12956886) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid
PubChem CID12956886
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid
SMILESC[C@H]1CCCC/C1=C\C(=O)O
InChIInChI=1S/C9H14O2/c1-7-4-2-3-5-8(7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+/t7-/m0/s1
InChIKeyWVSXBGYIOYCXSA-DGUDBNDOSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

trimethylsilyl (2E)-2-(2-methylcyclopentylidene)acetate
CID 10036123
(1E,2S)-1-ethylidene-2-methylcyclohexane
CID 148695286
(2E)-2-[2-[(4-methylphenyl)methyl]cyclohexylidene]acetic acid
CID 67928894
2-(4-methylcycloheptylidene)acetic acid
CID 77055377
(2E)-2-(4-methylcycloheptylidene)acetic acid
CID 65081122
(2E)-2-(3-methylcyclohexylidene)acetic acid
CID 12956868
(2E)-2-[2-(3,5-dimethoxyphenyl)cyclohexylidene]acetic acid
CID 13366674
(2E)-2-[2-(4-chlorophenyl)cyclohexylidene]acetic acid
CID 82244917
2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
CID 59084013
(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile
CID 98172997
1-methyl-2-(2-methylpropylidene)cycloheptane
CID 134902820
(2E)-2-[(2S)-2-methyloxolan-3-ylidene]acetic acid
CID 97300294

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid?
The IUPAC name of (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid (CID 12956886) is (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid?
The canonical SMILES for (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid is C[C@H]1CCCC/C1=C\C(=O)O.
What is the InChIKey of (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid?
The InChIKey is WVSXBGYIOYCXSA-DGUDBNDOSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-4-2-3-5-8(7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/b8-6+/t7-/m0/s1.
What are the key properties of (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid?
(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid has a molecular weight of 154.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid is sourced from PubChem (CID 12956886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).