16-butyl-15-tetradecylhentriacontan-15-ol

C49H100O — CID 175499953

IUPAC16-butyl-15-tetradecylhentriacontan-15-ol
SMILESCCCCCCCCCCCCCCCC(CCCC)C(O)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C49H100O/c1-5-9-13-16-19-22-25-28-29-32-35-38-41-45-48(44-12-8-4)49(50,46-42-39-36-33-30-26-23-20-17-14-10-6-2)47-43-40-37-34-31-27-24-21-18-15-11-7-3/h48,50H,5-47H2,1-4H3
InChIKeyBIAYTYUNFNIPEX-UHFFFAOYSA-N
MW705.34 g/mol
LogP18.19
Rot. Bonds44

About 16-butyl-15-tetradecylhentriacontan-15-ol

16-butyl-15-tetradecylhentriacontan-15-ol (PubChem CID 175499953) has the molecular formula C49H100O and a molecular weight of 705.34 g/mol. Its IUPAC name is 16-butyl-15-tetradecylhentriacontan-15-ol.

Molecular Properties

Compound Name16-butyl-15-tetradecylhentriacontan-15-ol
PubChem CID175499953
Molecular FormulaC49H100O
Molecular Weight705.34 g/mol
Exact Mass704.78
IUPAC Name16-butyl-15-tetradecylhentriacontan-15-ol
SMILESCCCCCCCCCCCCCCCC(CCCC)C(O)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C49H100O/c1-5-9-13-16-19-22-25-28-29-32-35-38-41-45-48(44-12-8-4)49(50,46-42-39-36-33-30-26-23-20-17-14-10-6-2)47-43-40-37-34-31-27-24-21-18-15-11-7-3/h48,50H,5-47H2,1-4H3
InChIKeyBIAYTYUNFNIPEX-UHFFFAOYSA-N
XLogP18.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.34
LogP ≤ 518.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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8-pentylhexadecane-8,9-diol
CID 141007443
9-butyl-10-methyloctadecan-9-ol
CID 173066845
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
2-octadecylhenicosane-1,2,3-triol
CID 19002635
11-(2-methylheptan-2-yl)docosane
CID 57252514
3-decyltridecane-2,3-diol
CID 175905550
azane;9-butyl-8-chloro-8-heptylhexadecane
CID 88840241
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295

Frequently Asked Questions

What is the IUPAC name of 16-butyl-15-tetradecylhentriacontan-15-ol?
The IUPAC name of 16-butyl-15-tetradecylhentriacontan-15-ol (CID 175499953) is 16-butyl-15-tetradecylhentriacontan-15-ol.
What is the SMILES notation for 16-butyl-15-tetradecylhentriacontan-15-ol?
The canonical SMILES for 16-butyl-15-tetradecylhentriacontan-15-ol is CCCCCCCCCCCCCCCC(CCCC)C(O)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 16-butyl-15-tetradecylhentriacontan-15-ol?
The InChIKey is BIAYTYUNFNIPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H100O/c1-5-9-13-16-19-22-25-28-29-32-35-38-41-45-48(44-12-8-4)49(50,46-42-39-36-33-30-26-23-20-17-14-10-6-2)47-43-40-37-34-31-27-24-21-18-15-11-7-3/h48,50H,5-47H2,1-4H3.
What are the key properties of 16-butyl-15-tetradecylhentriacontan-15-ol?
16-butyl-15-tetradecylhentriacontan-15-ol has a molecular weight of 705.34 g/mol, XLogP of 18.19, 44 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-15-tetradecylhentriacontan-15-ol is sourced from PubChem (CID 175499953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).