(2E)-2-(3-methylcyclohexylidene)propanoic acid

C10H16O2 — CID 11019257

IUPAC(2E)-2-(3-methylcyclohexylidene)propanoic acid
SMILESC/C(C(=O)O)=C1/CCCC(C)C1
InChIInChI=1S/C10H16O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7H,3-6H2,1-2H3,(H,11,12)/b9-8+
InChIKeyAYJZDLFLDDUITP-CMDGGOBGSA-N
MW168.24 g/mol
LogP2.60
Rot. Bonds1

About (2E)-2-(3-methylcyclohexylidene)propanoic acid

(2E)-2-(3-methylcyclohexylidene)propanoic acid (PubChem CID 11019257) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E)-2-(3-methylcyclohexylidene)propanoic acid.

Molecular Properties

Compound Name(2E)-2-(3-methylcyclohexylidene)propanoic acid
PubChem CID11019257
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E)-2-(3-methylcyclohexylidene)propanoic acid
SMILESC/C(C(=O)O)=C1/CCCC(C)C1
InChIInChI=1S/C10H16O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7H,3-6H2,1-2H3,(H,11,12)/b9-8+
InChIKeyAYJZDLFLDDUITP-CMDGGOBGSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.60
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

ethyl (2E)-2-(3-methylcyclohexylidene)propanoate
CID 102005567
2-(4-propylcycloheptylidene)propanoic acid
CID 79729994
(2E)-2-(3-methylcyclohexylidene)acetic acid
CID 12956868
N-[(E)-(3-methylcyclohexylidene)amino]acetamide
CID 6385889
methylcyclobutane;2-methylprop-2-enoic acid
CID 68582164
3-(113C)methylcyclohexan-1-one
CID 11708054
2-(4-tert-butylcyclohexylidene)propanoic acid
CID 10013355
2-(4-methylcyclohexylidene)propanedioic acid
CID 13115253
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851
N,N'-bis[(Z)-[(3R)-3-methylcyclohexylidene]amino]oxamide
CID 40543084
2-[(3-methylcyclohexylidene)amino]oxyacetic acid
CID 77013406
N-(3-methylcyclohexylidene)propanamide
CID 155574616

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-methylcyclohexylidene)propanoic acid?
The IUPAC name of (2E)-2-(3-methylcyclohexylidene)propanoic acid (CID 11019257) is (2E)-2-(3-methylcyclohexylidene)propanoic acid.
What is the SMILES notation for (2E)-2-(3-methylcyclohexylidene)propanoic acid?
The canonical SMILES for (2E)-2-(3-methylcyclohexylidene)propanoic acid is C/C(C(=O)O)=C1/CCCC(C)C1.
What is the InChIKey of (2E)-2-(3-methylcyclohexylidene)propanoic acid?
The InChIKey is AYJZDLFLDDUITP-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-3-5-9(6-7)8(2)10(11)12/h7H,3-6H2,1-2H3,(H,11,12)/b9-8+.
What are the key properties of (2E)-2-(3-methylcyclohexylidene)propanoic acid?
(2E)-2-(3-methylcyclohexylidene)propanoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methylcyclohexylidene)propanoic acid is sourced from PubChem (CID 11019257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).