3-dodecoxypentadecane-1,2-diol

C27H56O3 — CID 87070951

IUPAC3-dodecoxypentadecane-1,2-diol
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C27H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-27(26(29)25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h26-29H,3-25H2,1-2H3
InChIKeyPIACZZFTTMUZKC-UHFFFAOYSA-N
MW428.74 g/mol
LogP7.96
Rot. Bonds25

About 3-dodecoxypentadecane-1,2-diol

3-dodecoxypentadecane-1,2-diol (PubChem CID 87070951) has the molecular formula C27H56O3 and a molecular weight of 428.74 g/mol. Its IUPAC name is 3-dodecoxypentadecane-1,2-diol.

Molecular Properties

Compound Name3-dodecoxypentadecane-1,2-diol
PubChem CID87070951
Molecular FormulaC27H56O3
Molecular Weight428.74 g/mol
Exact Mass428.42
IUPAC Name3-dodecoxypentadecane-1,2-diol
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C27H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-27(26(29)25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h26-29H,3-25H2,1-2H3
InChIKeyPIACZZFTTMUZKC-UHFFFAOYSA-N
XLogP7.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.74
LogP ≤ 57.96
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

5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
1-hexadecoxypropane-1,2,3-triol
CID 22599446
4-methyl-5-tetradecoxydodecane-1,2-diol
CID 87328817
(2S)-2-hex-5-enoxypentadecane-1,3-diol
CID 87317307
bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium
CID 157460176
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
3-propoxyhexane-1,2-diol
CID 90013661

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxypentadecane-1,2-diol?
The IUPAC name of 3-dodecoxypentadecane-1,2-diol (CID 87070951) is 3-dodecoxypentadecane-1,2-diol.
What is the SMILES notation for 3-dodecoxypentadecane-1,2-diol?
The canonical SMILES for 3-dodecoxypentadecane-1,2-diol is CCCCCCCCCCCCOC(CCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 3-dodecoxypentadecane-1,2-diol?
The InChIKey is PIACZZFTTMUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-27(26(29)25-28)30-24-22-20-18-16-14-12-10-8-6-4-2/h26-29H,3-25H2,1-2H3.
What are the key properties of 3-dodecoxypentadecane-1,2-diol?
3-dodecoxypentadecane-1,2-diol has a molecular weight of 428.74 g/mol, XLogP of 7.96, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxypentadecane-1,2-diol is sourced from PubChem (CID 87070951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).