1,13-bis(phenylmethoxy)tridecan-7-ol

C27H40O3 — CID 153372660

IUPAC1,13-bis(phenylmethoxy)tridecan-7-ol
SMILESOC(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C27H40O3/c28-27(19-11-1-3-13-21-29-23-25-15-7-5-8-16-25)20-12-2-4-14-22-30-24-26-17-9-6-10-18-26/h5-10,15-18,27-28H,1-4,11-14,19-24H2
InChIKeyAJYLXDRGBVYTKR-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.68
Rot. Bonds18

About 1,13-bis(phenylmethoxy)tridecan-7-ol

1,13-bis(phenylmethoxy)tridecan-7-ol (PubChem CID 153372660) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 1,13-bis(phenylmethoxy)tridecan-7-ol.

Molecular Properties

Compound Name1,13-bis(phenylmethoxy)tridecan-7-ol
PubChem CID153372660
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name1,13-bis(phenylmethoxy)tridecan-7-ol
SMILESOC(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1
InChIInChI=1S/C27H40O3/c28-27(19-11-1-3-13-21-29-23-25-15-7-5-8-16-25)20-12-2-4-14-22-30-24-26-17-9-6-10-18-26/h5-10,15-18,27-28H,1-4,11-14,19-24H2
InChIKeyAJYLXDRGBVYTKR-UHFFFAOYSA-N
XLogP6.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-11-phenylmethoxyundecan-5-ol
CID 25187883
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
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CID 101300567
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454

Frequently Asked Questions

What is the IUPAC name of 1,13-bis(phenylmethoxy)tridecan-7-ol?
The IUPAC name of 1,13-bis(phenylmethoxy)tridecan-7-ol (CID 153372660) is 1,13-bis(phenylmethoxy)tridecan-7-ol.
What is the SMILES notation for 1,13-bis(phenylmethoxy)tridecan-7-ol?
The canonical SMILES for 1,13-bis(phenylmethoxy)tridecan-7-ol is OC(CCCCCCOCc1ccccc1)CCCCCCOCc1ccccc1.
What is the InChIKey of 1,13-bis(phenylmethoxy)tridecan-7-ol?
The InChIKey is AJYLXDRGBVYTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c28-27(19-11-1-3-13-21-29-23-25-15-7-5-8-16-25)20-12-2-4-14-22-30-24-26-17-9-6-10-18-26/h5-10,15-18,27-28H,1-4,11-14,19-24H2.
What are the key properties of 1,13-bis(phenylmethoxy)tridecan-7-ol?
1,13-bis(phenylmethoxy)tridecan-7-ol has a molecular weight of 412.61 g/mol, XLogP of 6.68, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis(phenylmethoxy)tridecan-7-ol is sourced from PubChem (CID 153372660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).