2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol

C38H66O4 — CID 158981625

IUPAC2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol
SMILESC=CCCCCCCCCCO.CC(O)c1ccccc1.CCCCCCCCCC(C)CO.OCc1ccccc1
InChIInChI=1S/C12H26O.C11H22O.C8H10O.C7H8O/c1-3-4-5-6-7-8-9-10-12(2)11-13;1-2-3-4-5-6-7-8-9-10-11-12;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h12-13H,3-11H2,1-2H3;2,12H,1,3-11H2;2-7,9H,1H3;1-5,8H,6H2
InChIKeyJPBPHCBXXOBPHB-UHFFFAOYSA-N
MW586.94 g/mol
LogP9.96
Rot. Bonds20

About 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol

2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol (PubChem CID 158981625) has the molecular formula C38H66O4 and a molecular weight of 586.94 g/mol. Its IUPAC name is 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol.

Molecular Properties

Compound Name2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol
PubChem CID158981625
Molecular FormulaC38H66O4
Molecular Weight586.94 g/mol
Exact Mass586.50
IUPAC Name2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol
SMILESC=CCCCCCCCCCO.CC(O)c1ccccc1.CCCCCCCCCC(C)CO.OCc1ccccc1
InChIInChI=1S/C12H26O.C11H22O.C8H10O.C7H8O/c1-3-4-5-6-7-8-9-10-12(2)11-13;1-2-3-4-5-6-7-8-9-10-11-12;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h12-13H,3-11H2,1-2H3;2,12H,1,3-11H2;2-7,9H,1H3;1-5,8H,6H2
InChIKeyJPBPHCBXXOBPHB-UHFFFAOYSA-N
XLogP9.96
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.94
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dec-9-en-1-ol;phenylmethanol
CID 159433557
tetradec-13-en-7-ylbenzene
CID 140694824
2-methyl-1-phenylnon-8-en-1-ol
CID 107010040
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
8-methylnonadec-1-ene
CID 90877384
phenylmethanol;1-phenylpentan-1-ol
CID 160862998
undec-10-en-2-ylbenzene
CID 140694797
tridec-12-en-2-ylbenzene
CID 140694820
benzyl-dec-9-enyl-dioctylphosphanium
CID 67372457
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
heptan-1-ol;hex-1-ene
CID 141435277
2-methylhexadecan-1-ol
CID 17218

Frequently Asked Questions

What is the IUPAC name of 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol?
The IUPAC name of 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol (CID 158981625) is 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol.
What is the SMILES notation for 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol?
The canonical SMILES for 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol is C=CCCCCCCCCCO.CC(O)c1ccccc1.CCCCCCCCCC(C)CO.OCc1ccccc1.
What is the InChIKey of 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol?
The InChIKey is JPBPHCBXXOBPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.C11H22O.C8H10O.C7H8O/c1-3-4-5-6-7-8-9-10-12(2)11-13;1-2-3-4-5-6-7-8-9-10-11-12;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h12-13H,3-11H2,1-2H3;2,12H,1,3-11H2;2-7,9H,1H3;1-5,8H,6H2.
What are the key properties of 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol?
2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol has a molecular weight of 586.94 g/mol, XLogP of 9.96, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylundecan-1-ol;1-phenylethanol;phenylmethanol;undec-10-en-1-ol is sourced from PubChem (CID 158981625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).