3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol

C30H36O3 — CID 70406109

IUPAC3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol
SMILESC=C(CC(C)O)c1ccccc1.C=C(CCO)c1ccccc1.C=CC(O)c1ccccc1
InChIInChI=1S/C11H14O.C10H12O.C9H10O/c1-9(8-10(2)12)11-6-4-3-5-7-11;1-9(7-8-11)10-5-3-2-4-6-10;1-2-9(10)8-6-4-3-5-7-8/h3-7,10,12H,1,8H2,2H3;2-6,11H,1,7-8H2;2-7,9-10H,1H2
InChIKeyMFMKFQKSCVVACO-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.46
Rot. Bonds8

About 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol

3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol (PubChem CID 70406109) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol
PubChem CID70406109
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol
SMILESC=C(CC(C)O)c1ccccc1.C=C(CCO)c1ccccc1.C=CC(O)c1ccccc1
InChIInChI=1S/C11H14O.C10H12O.C9H10O/c1-9(8-10(2)12)11-6-4-3-5-7-11;1-9(7-8-11)10-5-3-2-4-6-10;1-2-9(10)8-6-4-3-5-7-8/h3-7,10,12H,1,8H2,2H3;2-6,11H,1,7-8H2;2-7,9-10H,1H2
InChIKeyMFMKFQKSCVVACO-UHFFFAOYSA-N
XLogP6.46
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol with MolForge

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Related Compounds

benzene;1-phenylprop-2-en-1-ol
CID 174884403
(1R)-1,3-diphenylbut-3-en-1-ol
CID 101158023
(2R)-2-methyl-4-phenylpent-4-en-1-ol
CID 10535285
2-hydroxy-4-phenylpent-4-enal
CID 134964349
2-(3-phenylbut-3-enylsulfanyl)ethanol
CID 141421838
4-pyridin-3-ylpent-4-en-2-ol
CID 130129461
pent-1-en-2-ylbenzene
CID 521761
1,2-bis(ethenyl)benzene;2-phenylprop-2-en-1-ol
CID 67859369
5-methylhept-1-en-2-ylbenzene
CID 90870775
3-hydroxy-5-phenylhex-5-en-2-one
CID 129060443
[(5E,7E,9E,11E)-2-phenyltrideca-1,5,7,9,11-pentaen-4-yl]benzene
CID 140938349
4-phenyl-N-[(1R)-1-phenylethyl]pent-4-enamide
CID 101165236

Frequently Asked Questions

What is the IUPAC name of 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol?
The IUPAC name of 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol (CID 70406109) is 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol.
What is the SMILES notation for 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol?
The canonical SMILES for 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol is C=C(CC(C)O)c1ccccc1.C=C(CCO)c1ccccc1.C=CC(O)c1ccccc1.
What is the InChIKey of 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol?
The InChIKey is MFMKFQKSCVVACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C10H12O.C9H10O/c1-9(8-10(2)12)11-6-4-3-5-7-11;1-9(7-8-11)10-5-3-2-4-6-10;1-2-9(10)8-6-4-3-5-7-8/h3-7,10,12H,1,8H2,2H3;2-6,11H,1,7-8H2;2-7,9-10H,1H2.
What are the key properties of 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol?
3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol has a molecular weight of 444.62 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbut-3-en-1-ol;4-phenylpent-4-en-2-ol;1-phenylprop-2-en-1-ol is sourced from PubChem (CID 70406109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).