(E,2Z)-2-butylideneoct-3-enoic acid

C12H20O2 — CID 172709713

IUPAC(E,2Z)-2-butylideneoct-3-enoic acid
SMILESCCC/C=C(/C=C/CCCC)C(=O)O
InChIInChI=1S/C12H20O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/b10-8+,11-9-
InChIKeyFBSRREQCCJRHSF-GOOGBFEESA-N
MW196.29 g/mol
LogP3.54
Rot. Bonds7

About (E,2Z)-2-butylideneoct-3-enoic acid

(E,2Z)-2-butylideneoct-3-enoic acid (PubChem CID 172709713) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E,2Z)-2-butylideneoct-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-2-butylideneoct-3-enoic acid
PubChem CID172709713
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E,2Z)-2-butylideneoct-3-enoic acid
SMILESCCC/C=C(/C=C/CCCC)C(=O)O
InChIInChI=1S/C12H20O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/b10-8+,11-9-
InChIKeyFBSRREQCCJRHSF-GOOGBFEESA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.54
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

2-hex-1-enylbut-2-enedioic acid
CID 57259789
(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
CID 139786874
CID 158204021
CID 158204021
2-methylideneoct-3-enoic acid
CID 54236910
2-prop-1-enylundec-2-enoic acid
CID 142785547
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
hept-3-en-2-one;oct-3-en-2-one
CID 159843047
(9E,11E,12E,13E)-11,12-di(nonylidene)docosa-9,13-diene
CID 140635573
hept-2-enoyl fluoride
CID 162347019
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(2E,4E)-2-[(E)-prop-1-enyl]nona-2,4-dienoic acid
CID 143619943

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-2-butylideneoct-3-enoic acid?
The IUPAC name of (E,2Z)-2-butylideneoct-3-enoic acid (CID 172709713) is (E,2Z)-2-butylideneoct-3-enoic acid.
What is the SMILES notation for (E,2Z)-2-butylideneoct-3-enoic acid?
The canonical SMILES for (E,2Z)-2-butylideneoct-3-enoic acid is CCC/C=C(/C=C/CCCC)C(=O)O.
What is the InChIKey of (E,2Z)-2-butylideneoct-3-enoic acid?
The InChIKey is FBSRREQCCJRHSF-GOOGBFEESA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/b10-8+,11-9-.
What are the key properties of (E,2Z)-2-butylideneoct-3-enoic acid?
(E,2Z)-2-butylideneoct-3-enoic acid has a molecular weight of 196.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-2-butylideneoct-3-enoic acid is sourced from PubChem (CID 172709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).