2-methylideneoct-3-enoic acid

C9H14O2 — CID 54236910

IUPAC2-methylideneoct-3-enoic acid
SMILESC=C(C=CCCCC)C(=O)O
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8(2)9(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyQNEZCNBVDDXOAL-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.37
Rot. Bonds5

About 2-methylideneoct-3-enoic acid

2-methylideneoct-3-enoic acid (PubChem CID 54236910) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methylideneoct-3-enoic acid.

Molecular Properties

Compound Name2-methylideneoct-3-enoic acid
PubChem CID54236910
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methylideneoct-3-enoic acid
SMILESC=C(C=CCCCC)C(=O)O
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8(2)9(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyQNEZCNBVDDXOAL-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methylidenehexadec-3-enoic acid
CID 87166223
(Z)-2-methylidenedodec-3-enoic acid
CID 88589048
2-methylideneoct-3-enamide
CID 123552739
methyl 2-methylideneoct-3-enoate
CID 174297773
CID 158204021
CID 158204021
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
2-methylprop-2-enoic acid;oct-3-ene
CID 155128147
hept-2-enoyl fluoride
CID 162347019
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
2-hex-1-enylbut-2-enedioic acid
CID 57259789
(E,2Z)-2-butylideneoct-3-enoic acid
CID 172709713

Frequently Asked Questions

What is the IUPAC name of 2-methylideneoct-3-enoic acid?
The IUPAC name of 2-methylideneoct-3-enoic acid (CID 54236910) is 2-methylideneoct-3-enoic acid.
What is the SMILES notation for 2-methylideneoct-3-enoic acid?
The canonical SMILES for 2-methylideneoct-3-enoic acid is C=C(C=CCCCC)C(=O)O.
What is the InChIKey of 2-methylideneoct-3-enoic acid?
The InChIKey is QNEZCNBVDDXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-6-7-8(2)9(10)11/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-methylideneoct-3-enoic acid?
2-methylideneoct-3-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneoct-3-enoic acid is sourced from PubChem (CID 54236910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).