2-heptacosan-14-ylbutane-1,4-diol

C31H64O2 — CID 89333214

IUPAC2-heptacosan-14-ylbutane-1,4-diol
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(CO)CCO
InChIInChI=1S/C31H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(31(29-33)27-28-32)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33H,3-29H2,1-2H3
InChIKeyISLVYVPQXAKBLR-UHFFFAOYSA-N
MW468.85 g/mol
LogP10.00
Rot. Bonds28

About 2-heptacosan-14-ylbutane-1,4-diol

2-heptacosan-14-ylbutane-1,4-diol (PubChem CID 89333214) has the molecular formula C31H64O2 and a molecular weight of 468.85 g/mol. Its IUPAC name is 2-heptacosan-14-ylbutane-1,4-diol.

Molecular Properties

Compound Name2-heptacosan-14-ylbutane-1,4-diol
PubChem CID89333214
Molecular FormulaC31H64O2
Molecular Weight468.85 g/mol
Exact Mass468.49
IUPAC Name2-heptacosan-14-ylbutane-1,4-diol
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(CO)CCO
InChIInChI=1S/C31H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(31(29-33)27-28-32)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33H,3-29H2,1-2H3
InChIKeyISLVYVPQXAKBLR-UHFFFAOYSA-N
XLogP10.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-octyl-4-propylhexane-1,6-diol
CID 154092864
9,10-dioctylhexacosane
CID 21470284
7,8-dihexylicosane
CID 21490611
2-butyl-3-(hydroxymethyl)hexane-1,6-diol
CID 175072531
3-(dichloromethyl)octan-1-ol
CID 87214929
8,9-dibutylhexadecane
CID 530025
(2S)-2-propan-2-ylheptan-1-ol
CID 122598639
2-pentan-2-ylnonan-1-ol
CID 23316007
3-butylnonane-1,4-diol
CID 87416344
2-butyl-3-propylbutane-1,4-diol
CID 87266771
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607

Frequently Asked Questions

What is the IUPAC name of 2-heptacosan-14-ylbutane-1,4-diol?
The IUPAC name of 2-heptacosan-14-ylbutane-1,4-diol (CID 89333214) is 2-heptacosan-14-ylbutane-1,4-diol.
What is the SMILES notation for 2-heptacosan-14-ylbutane-1,4-diol?
The canonical SMILES for 2-heptacosan-14-ylbutane-1,4-diol is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(CO)CCO.
What is the InChIKey of 2-heptacosan-14-ylbutane-1,4-diol?
The InChIKey is ISLVYVPQXAKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(31(29-33)27-28-32)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-33H,3-29H2,1-2H3.
What are the key properties of 2-heptacosan-14-ylbutane-1,4-diol?
2-heptacosan-14-ylbutane-1,4-diol has a molecular weight of 468.85 g/mol, XLogP of 10.00, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptacosan-14-ylbutane-1,4-diol is sourced from PubChem (CID 89333214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).