(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol

C12H22O3 — CID 88686843

IUPAC(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
SMILESC=CC(O)CC.CC/C=C/C(C)C(=O)O
InChIInChI=1S/C7H12O2.C5H10O/c1-3-4-5-6(2)7(8)9;1-3-5(6)4-2/h4-6H,3H2,1-2H3,(H,8,9);3,5-6H,1,4H2,2H3/b5-4+;
InChIKeyAGVFPWKQCSRHMQ-FXRZFVDSSA-N
MW214.30 g/mol
LogP2.62
Rot. Bonds5

About (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol

(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol (PubChem CID 88686843) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
PubChem CID88686843
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
SMILESC=CC(O)CC.CC/C=C/C(C)C(=O)O
InChIInChI=1S/C7H12O2.C5H10O/c1-3-4-5-6(2)7(8)9;1-3-5(6)4-2/h4-6H,3H2,1-2H3,(H,8,9);3,5-6H,1,4H2,2H3/b5-4+;
InChIKeyAGVFPWKQCSRHMQ-FXRZFVDSSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,6-dimethyloct-3-enoic acid
CID 155168797
(E,3R)-hept-4-en-3-ol
CID 11007865
2-[(E)-but-1-enyl]-3-methylbutanedioic acid
CID 21482433
(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
2-[(Z)-but-1-enyl]propanedioic acid
CID 139985300
nona-1,5-diene-3,7-diol
CID 57057192
(E)-4-hydroxy-2-methylbut-3-enoic acid
CID 87832024
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
ethenol;2-ethyl-4-hydroxypentanoic acid;methane;prop-2-enoic acid
CID 159151997
methyl 2-methylhex-3-enoate
CID 544076
hept-4-ene-2,3-diol
CID 54484674
(5E,7Z,10Z,13Z,16Z,19Z)-4-hydroxy-2-methyldocosa-5,7,10,13,16,19-hexaenoic acid
CID 156679510

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol?
The IUPAC name of (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol (CID 88686843) is (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol.
What is the SMILES notation for (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol?
The canonical SMILES for (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol is C=CC(O)CC.CC/C=C/C(C)C(=O)O.
What is the InChIKey of (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol?
The InChIKey is AGVFPWKQCSRHMQ-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H12O2.C5H10O/c1-3-4-5-6(2)7(8)9;1-3-5(6)4-2/h4-6H,3H2,1-2H3,(H,8,9);3,5-6H,1,4H2,2H3/b5-4+;.
What are the key properties of (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol?
(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol has a molecular weight of 214.30 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylhex-3-enoic acid;pent-1-en-3-ol is sourced from PubChem (CID 88686843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).