ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol

C14H20O2 — CID 142019265

IUPACethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol
SMILESC=C/C=C(/O)c1ccc(OC)cc1C.CC
InChIInChI=1S/C12H14O2.C2H6/c1-4-5-12(13)11-7-6-10(14-3)8-9(11)2;1-2/h4-8,13H,1H2,2-3H3;1-2H3/b12-5+;
InChIKeyVXXJWUBNBCHMML-NKPNRJPBSA-N
MW220.31 g/mol
LogP4.11
Rot. Bonds3

About ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol

ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol (PubChem CID 142019265) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol.

Molecular Properties

Compound Nameethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol
PubChem CID142019265
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol
SMILESC=C/C=C(/O)c1ccc(OC)cc1C.CC
InChIInChI=1S/C12H14O2.C2H6/c1-4-5-12(13)11-7-6-10(14-3)8-9(11)2;1-2/h4-8,13H,1H2,2-3H3;1-2H3/b12-5+;
InChIKeyVXXJWUBNBCHMML-NKPNRJPBSA-N
XLogP4.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.11
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

1-[(1E)-1-(4-ethoxyphenyl)buta-1,3-dienyl]-4-methoxy-2-methylbenzene
CID 88650396
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
2-[(3Z)-hepta-1,3-dien-4-yl]-4-methoxy-1-methylbenzene
CID 89339234
ethene;4-methoxy-1,2-dimethylbenzene
CID 145003805
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
4-(4-methoxy-2-methylphenyl)pent-3-en-1-amine
CID 79591542
2-methyl-4-prop-2-enoyloxybenzoic acid
CID 151032706
1-(3,3-difluorocyclopropen-1-yl)-4-methoxy-2-methylbenzene
CID 125478600
1-(4-methoxy-2-methylphenyl)-2-propoxyethanone
CID 65313550

Frequently Asked Questions

What is the IUPAC name of ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol?
The IUPAC name of ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol (CID 142019265) is ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol.
What is the SMILES notation for ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol?
The canonical SMILES for ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol is C=C/C=C(/O)c1ccc(OC)cc1C.CC.
What is the InChIKey of ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol?
The InChIKey is VXXJWUBNBCHMML-NKPNRJPBSA-N. The full InChI is InChI=1S/C12H14O2.C2H6/c1-4-5-12(13)11-7-6-10(14-3)8-9(11)2;1-2/h4-8,13H,1H2,2-3H3;1-2H3/b12-5+;.
What are the key properties of ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol?
ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol has a molecular weight of 220.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E)-1-(4-methoxy-2-methylphenyl)buta-1,3-dien-1-ol is sourced from PubChem (CID 142019265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).