7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol

C28H58O3 — CID 88834941

IUPAC7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol
SMILESCCCCCCC(COCC(CCCCCC)C(O)CCCCC)C(O)CCCCC
InChIInChI=1S/C28H58O3/c1-5-9-13-17-19-25(27(29)21-15-11-7-3)23-31-24-26(20-18-14-10-6-2)28(30)22-16-12-8-4/h25-30H,5-24H2,1-4H3
InChIKeyNFOFGCPTLVCNHX-UHFFFAOYSA-N
MW442.77 g/mol
LogP8.06
Rot. Bonds24

About 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol

7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol (PubChem CID 88834941) has the molecular formula C28H58O3 and a molecular weight of 442.77 g/mol. Its IUPAC name is 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol.

Molecular Properties

Compound Name7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol
PubChem CID88834941
Molecular FormulaC28H58O3
Molecular Weight442.77 g/mol
Exact Mass442.44
IUPAC Name7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol
SMILESCCCCCCC(COCC(CCCCCC)C(O)CCCCC)C(O)CCCCC
InChIInChI=1S/C28H58O3/c1-5-9-13-17-19-25(27(29)21-15-11-7-3)23-31-24-26(20-18-14-10-6-2)28(30)22-16-12-8-4/h25-30H,5-24H2,1-4H3
InChIKeyNFOFGCPTLVCNHX-UHFFFAOYSA-N
XLogP8.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174674177
7-ethylpentadecan-8-ol
CID 91407819
6-ethyloctadecan-7-ol
CID 22321194
5-butylundecan-6-ol
CID 89253058
nonacosane-14,15-diol
CID 91509633
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
6-(ethoxymethyl)-2-methyldecan-5-ol
CID 143317238
3-butylnonane-1,4-diol
CID 87416344
pentadecane-4,5-diol
CID 103454846
1-fluoropentadecane-3,4-diol
CID 174316140
7,8-dihexylicosane
CID 21490611
9,10-dioctylhexacosane
CID 21470284

Frequently Asked Questions

What is the IUPAC name of 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol?
The IUPAC name of 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol (CID 88834941) is 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol.
What is the SMILES notation for 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol?
The canonical SMILES for 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol is CCCCCCC(COCC(CCCCCC)C(O)CCCCC)C(O)CCCCC.
What is the InChIKey of 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol?
The InChIKey is NFOFGCPTLVCNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O3/c1-5-9-13-17-19-25(27(29)21-15-11-7-3)23-31-24-26(20-18-14-10-6-2)28(30)22-16-12-8-4/h25-30H,5-24H2,1-4H3.
What are the key properties of 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol?
7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol has a molecular weight of 442.77 g/mol, XLogP of 8.06, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-hexyl-3-hydroxyoctoxy)methyl]tridecan-6-ol is sourced from PubChem (CID 88834941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).