(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol

C6H10O2 — CID 134856405

IUPAC(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
SMILESC=C(C)/C=C(\O)OC
InChIInChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4,7H,1H2,2-3H3/b6-4+
InChIKeyLDXWBHNCQRWCGB-GQCTYLIASA-N
MW114.14 g/mol
LogP1.61
Rot. Bonds2

About (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol

(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol (PubChem CID 134856405) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
PubChem CID134856405
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
SMILESC=C(C)/C=C(\O)OC
InChIInChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4,7H,1H2,2-3H3/b6-4+
InChIKeyLDXWBHNCQRWCGB-GQCTYLIASA-N
XLogP1.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-methylpenta-2,4-dienenitrile
CID 54546329
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
CID 14288683
3-(2-methylprop-2-enylidene)penta-1,4-diene-2,4-diol
CID 142358246
(3Z,5R)-4-methoxy-2,5,6-trimethylhepta-1,3-diene
CID 142883560
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
(1E)-1-methoxy-3-methylbuta-1,3-diene
CID 10877062
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
CID 142851465
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
(3E)-penta-1,3-diene-2,4-diol
CID 21340298

Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol?
The IUPAC name of (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol (CID 134856405) is (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol.
What is the SMILES notation for (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol?
The canonical SMILES for (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol is C=C(C)/C=C(\O)OC.
What is the InChIKey of (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol?
The InChIKey is LDXWBHNCQRWCGB-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4,7H,1H2,2-3H3/b6-4+.
What are the key properties of (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol?
(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol has a molecular weight of 114.14 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol is sourced from PubChem (CID 134856405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).