1-heptoxy-1-phenylmethoxypropan-2-ol

C17H28O3 — CID 70426834

IUPAC1-heptoxy-1-phenylmethoxypropan-2-ol
SMILESCCCCCCCOC(OCc1ccccc1)C(C)O
InChIInChI=1S/C17H28O3/c1-3-4-5-6-10-13-19-17(15(2)18)20-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,3-6,10,13-14H2,1-2H3
InChIKeyHNMFVMFXCJRWNK-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.90
Rot. Bonds11

About 1-heptoxy-1-phenylmethoxypropan-2-ol

1-heptoxy-1-phenylmethoxypropan-2-ol (PubChem CID 70426834) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-heptoxy-1-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-heptoxy-1-phenylmethoxypropan-2-ol
PubChem CID70426834
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name1-heptoxy-1-phenylmethoxypropan-2-ol
SMILESCCCCCCCOC(OCc1ccccc1)C(C)O
InChIInChI=1S/C17H28O3/c1-3-4-5-6-10-13-19-17(15(2)18)20-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,3-6,10,13-14H2,1-2H3
InChIKeyHNMFVMFXCJRWNK-UHFFFAOYSA-N
XLogP3.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-hexadecoxy-1-trityloxypropan-2-ol
CID 68804814
1-phenylmethoxydecan-1-ol
CID 152749890
3-benzylperoxy-3-dodecoxypropane-1,2-diol
CID 151185608
[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
2-hydroxy-3-phenylmethoxyhenicosan-4-one
CID 67839705
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
2,2-di(undecoxy)ethylbenzene
CID 3023162
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
dodecylperoxymethylbenzene
CID 88509810

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-1-phenylmethoxypropan-2-ol?
The IUPAC name of 1-heptoxy-1-phenylmethoxypropan-2-ol (CID 70426834) is 1-heptoxy-1-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-heptoxy-1-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-heptoxy-1-phenylmethoxypropan-2-ol is CCCCCCCOC(OCc1ccccc1)C(C)O.
What is the InChIKey of 1-heptoxy-1-phenylmethoxypropan-2-ol?
The InChIKey is HNMFVMFXCJRWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-4-5-6-10-13-19-17(15(2)18)20-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,3-6,10,13-14H2,1-2H3.
What are the key properties of 1-heptoxy-1-phenylmethoxypropan-2-ol?
1-heptoxy-1-phenylmethoxypropan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-1-phenylmethoxypropan-2-ol is sourced from PubChem (CID 70426834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).