2-butan-2-ylidenehex-3-enoic acid

C10H16O2 — CID 123237351

IUPAC2-butan-2-ylidenehex-3-enoic acid
SMILESCCC=CC(C(=O)O)=C(C)CC
InChIInChI=1S/C10H16O2/c1-4-6-7-9(10(11)12)8(3)5-2/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyQNLFFZFDDMJTHO-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.76
Rot. Bonds4

About 2-butan-2-ylidenehex-3-enoic acid

2-butan-2-ylidenehex-3-enoic acid (PubChem CID 123237351) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-butan-2-ylidenehex-3-enoic acid.

Molecular Properties

Compound Name2-butan-2-ylidenehex-3-enoic acid
PubChem CID123237351
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-butan-2-ylidenehex-3-enoic acid
SMILESCCC=CC(C(=O)O)=C(C)CC
InChIInChI=1S/C10H16O2/c1-4-6-7-9(10(11)12)8(3)5-2/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKeyQNLFFZFDDMJTHO-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid
CID 142315455
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
CID 142315454
(E)-pent-2-enoic acid
CID 638122
acetic acid;(Z)-hex-3-ene
CID 87142970
pent-2-enoic acid;hydrochloride
CID 156883966
hexane;hex-3-en-2-one
CID 159035878
(Z)-hex-3-ene;propanoic acid
CID 174827236
acetyl pent-2-enoate
CID 139664955
(E)-2-hydroxy-3-methylpent-2-enoic acid
CID 23161417
2-methylhexa-1,3-diene;prop-2-enoic acid
CID 161153984
(Z)-2-methyliminohex-3-enoic acid
CID 143547971
(Z)-2-oxohex-3-enoate
CID 25244119

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylidenehex-3-enoic acid?
The IUPAC name of 2-butan-2-ylidenehex-3-enoic acid (CID 123237351) is 2-butan-2-ylidenehex-3-enoic acid.
What is the SMILES notation for 2-butan-2-ylidenehex-3-enoic acid?
The canonical SMILES for 2-butan-2-ylidenehex-3-enoic acid is CCC=CC(C(=O)O)=C(C)CC.
What is the InChIKey of 2-butan-2-ylidenehex-3-enoic acid?
The InChIKey is QNLFFZFDDMJTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-7-9(10(11)12)8(3)5-2/h6-7H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-butan-2-ylidenehex-3-enoic acid?
2-butan-2-ylidenehex-3-enoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylidenehex-3-enoic acid is sourced from PubChem (CID 123237351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).