3-phenylbut-3-enoxymethanol

C11H14O2 — CID 177419469

IUPAC3-phenylbut-3-enoxymethanol
SMILESC=C(CCOCO)c1ccccc1
InChIInChI=1S/C11H14O2/c1-10(7-8-13-9-12)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyUNTRCGBJTWDLRD-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.06
Rot. Bonds5

About 3-phenylbut-3-enoxymethanol

3-phenylbut-3-enoxymethanol (PubChem CID 177419469) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-phenylbut-3-enoxymethanol.

Molecular Properties

Compound Name3-phenylbut-3-enoxymethanol
PubChem CID177419469
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-phenylbut-3-enoxymethanol
SMILESC=C(CCOCO)c1ccccc1
InChIInChI=1S/C11H14O2/c1-10(7-8-13-9-12)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyUNTRCGBJTWDLRD-UHFFFAOYSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenylbut-3-enoxysilane
CID 173347407
CID 101454794
CID 101454794
pent-1-en-2-ylbenzene
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2-(3-phenylbut-3-enylsulfanyl)ethanol
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trimethoxy(3-phenylbut-3-enyl)silane
CID 66830761
1,1,1-trifluoro-8-phenylnon-8-en-2-one
CID 14435912
hex-1-en-2-ylbenzene;propan-2-one
CID 142095367
ethyl 5-phenylhex-5-enoate
CID 146276439
18-methylnonadec-1-en-2-ylbenzene;12-methyltridec-1-en-2-ylbenzene
CID 173456642
3-(6-bromohexoxy)prop-1-en-2-ylbenzene
CID 70184291
tert-butyl-diphenyl-(4-phenylpent-4-enoxy)silane
CID 71605136
(2R)-2-methyl-4-phenylpent-4-en-1-ol
CID 10535285

Frequently Asked Questions

What is the IUPAC name of 3-phenylbut-3-enoxymethanol?
The IUPAC name of 3-phenylbut-3-enoxymethanol (CID 177419469) is 3-phenylbut-3-enoxymethanol.
What is the SMILES notation for 3-phenylbut-3-enoxymethanol?
The canonical SMILES for 3-phenylbut-3-enoxymethanol is C=C(CCOCO)c1ccccc1.
What is the InChIKey of 3-phenylbut-3-enoxymethanol?
The InChIKey is UNTRCGBJTWDLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-10(7-8-13-9-12)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2.
What are the key properties of 3-phenylbut-3-enoxymethanol?
3-phenylbut-3-enoxymethanol has a molecular weight of 178.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbut-3-enoxymethanol is sourced from PubChem (CID 177419469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).