(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol

C14H24O3 — CID 175185571

IUPAC(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
SMILESC/C=C/C(=O)O.CC(C)=CCC/C(C)=C/CO
InChIInChI=1S/C10H18O.C4H6O2/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4(5)6/h5,7,11H,4,6,8H2,1-3H3;2-3H,1H3,(H,5,6)/b10-7+;3-2+
InChIKeyYAUZFTBXSZMFMF-DBTBEMPTSA-N
MW240.34 g/mol
LogP3.32
Rot. Bonds5

About (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol

(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 175185571) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
PubChem CID175185571
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
SMILESC/C=C/C(=O)O.CC(C)=CCC/C(C)=C/CO
InChIInChI=1S/C10H18O.C4H6O2/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4(5)6/h5,7,11H,4,6,8H2,1-3H3;2-3H,1H3,(H,5,6)/b10-7+;3-2+
InChIKeyYAUZFTBXSZMFMF-DBTBEMPTSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
CID 21242335
(2E)-3,7-dimethylocta-2,6-dien-1-ol;docosanoic acid
CID 175327394
(E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]but-2-enamide
CID 11521413
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
acetic acid;ethyl 8-hydroxy-6-methyl-2-(4-methylpent-3-enyl)octa-2,6-dienoate
CID 173435952
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
acetic acid;3,7-dimethylundeca-2,6,8-trien-1-ol
CID 71345657

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
The IUPAC name of (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol (CID 175185571) is (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol is C/C=C/C(=O)O.CC(C)=CCC/C(C)=C/CO.
What is the InChIKey of (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
The InChIKey is YAUZFTBXSZMFMF-DBTBEMPTSA-N. The full InChI is InChI=1S/C10H18O.C4H6O2/c1-9(2)5-4-6-10(3)7-8-11;1-2-3-4(5)6/h5,7,11H,4,6,8H2,1-3H3;2-3H,1H3,(H,5,6)/b10-7+;3-2+.
What are the key properties of (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol?
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 240.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 175185571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).