2-methyl-1-phenyltetradecan-3-ol;hydrate

C21H38O2 — CID 173347610

IUPAC2-methyl-1-phenyltetradecan-3-ol;hydrate
SMILESCCCCCCCCCCCC(O)C(C)Cc1ccccc1.O
InChIInChI=1S/C21H36O.H2O/c1-3-4-5-6-7-8-9-10-14-17-21(22)19(2)18-20-15-12-11-13-16-20;/h11-13,15-16,19,21-22H,3-10,14,17-18H2,1-2H3;1H2
InChIKeyPTXUVQDMCSGMBO-UHFFFAOYSA-N
MW322.53 g/mol
LogP5.32
Rot. Bonds13

About 2-methyl-1-phenyltetradecan-3-ol;hydrate

2-methyl-1-phenyltetradecan-3-ol;hydrate (PubChem CID 173347610) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-methyl-1-phenyltetradecan-3-ol;hydrate.

Molecular Properties

Compound Name2-methyl-1-phenyltetradecan-3-ol;hydrate
PubChem CID173347610
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2-methyl-1-phenyltetradecan-3-ol;hydrate
SMILESCCCCCCCCCCCC(O)C(C)Cc1ccccc1.O
InChIInChI=1S/C21H36O.H2O/c1-3-4-5-6-7-8-9-10-14-17-21(22)19(2)18-20-15-12-11-13-16-20;/h11-13,15-16,19,21-22H,3-10,14,17-18H2,1-2H3;1H2
InChIKeyPTXUVQDMCSGMBO-UHFFFAOYSA-N
XLogP5.32
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-amino-1-phenyloctadecan-3-ol
CID 118735812
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-benzyltetradecylbenzene
CID 22920205
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
3-methyl-1-phenylhexan-2-ol
CID 63018482
ethane;2-methylheptylbenzene
CID 142204161
2-methoxyoctylbenzene
CID 102054372
2-benzyloctadecan-1-ol
CID 67814123
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
2-(2-methyl-1-phenylheptadecan-3-yl)imidazol-2-ylium
CID 91332281

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyltetradecan-3-ol;hydrate?
The IUPAC name of 2-methyl-1-phenyltetradecan-3-ol;hydrate (CID 173347610) is 2-methyl-1-phenyltetradecan-3-ol;hydrate.
What is the SMILES notation for 2-methyl-1-phenyltetradecan-3-ol;hydrate?
The canonical SMILES for 2-methyl-1-phenyltetradecan-3-ol;hydrate is CCCCCCCCCCCC(O)C(C)Cc1ccccc1.O.
What is the InChIKey of 2-methyl-1-phenyltetradecan-3-ol;hydrate?
The InChIKey is PTXUVQDMCSGMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O.H2O/c1-3-4-5-6-7-8-9-10-14-17-21(22)19(2)18-20-15-12-11-13-16-20;/h11-13,15-16,19,21-22H,3-10,14,17-18H2,1-2H3;1H2.
What are the key properties of 2-methyl-1-phenyltetradecan-3-ol;hydrate?
2-methyl-1-phenyltetradecan-3-ol;hydrate has a molecular weight of 322.53 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyltetradecan-3-ol;hydrate is sourced from PubChem (CID 173347610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).