4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol

C15H16O2 — CID 139260557

IUPAC4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
SMILESC#CCC(O)(C(C)=C=C)c1ccc(OC)cc1
InChIInChI=1S/C15H16O2/c1-5-11-15(16,12(3)6-2)13-7-9-14(17-4)10-8-13/h1,7-10,16H,2,11H2,3-4H3
InChIKeyOEOIOHFYLLNAEO-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.64
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol

4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol (PubChem CID 139260557) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
PubChem CID139260557
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
SMILESC#CCC(O)(C(C)=C=C)c1ccc(OC)cc1
InChIInChI=1S/C15H16O2/c1-5-11-15(16,12(3)6-2)13-7-9-14(17-4)10-8-13/h1,7-10,16H,2,11H2,3-4H3
InChIKeyOEOIOHFYLLNAEO-UHFFFAOYSA-N
XLogP2.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
CID 134947165
1-[4-[4-[1-hydroxy-1-(4-methoxyphenyl)prop-2-ynyl]phenyl]phenyl]-1-(4-methoxyphenyl)prop-2-yn-1-ol
CID 169006869
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
3-ethynyl-3-(4-methoxyphenyl)pent-4-yn-1-ol
CID 135072076
3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride
CID 163512898
1-methoxy-4-[1-methoxy-1-(4-methoxyphenyl)prop-2-ynyl]benzene
CID 148766498
1-(furan-2-yl)-1-(4-methoxyphenyl)prop-2-yn-1-ol
CID 59942989
1-bromo-2-(4-methoxyphenyl)-4-methylpent-4-en-2-ol
CID 71723189
2-(hydroxymethyl)-2-(4-methoxyphenyl)propane-1,3-diol
CID 175668445
1-methoxy-4-prop-2-ynylbenzene
CID 10773115

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
The IUPAC name of 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol (CID 139260557) is 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol is C#CCC(O)(C(C)=C=C)c1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
The InChIKey is OEOIOHFYLLNAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-5-11-15(16,12(3)6-2)13-7-9-14(17-4)10-8-13/h1,7-10,16H,2,11H2,3-4H3.
What are the key properties of 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol?
4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol has a molecular weight of 228.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol is sourced from PubChem (CID 139260557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).