9-butyl-10-pentyloctadecan-9-ol

C27H56O — CID 90871150

IUPAC9-butyl-10-pentyloctadecan-9-ol
SMILESCCCCCCCCC(CCCCC)C(O)(CCCC)CCCCCCCC
InChIInChI=1S/C27H56O/c1-5-9-13-15-17-20-23-26(22-19-11-7-3)27(28,24-12-8-4)25-21-18-16-14-10-6-2/h26,28H,5-25H2,1-4H3
InChIKeyOLIHRHXNODACHW-UHFFFAOYSA-N
MW396.74 g/mol
LogP9.61
Rot. Bonds22

About 9-butyl-10-pentyloctadecan-9-ol

9-butyl-10-pentyloctadecan-9-ol (PubChem CID 90871150) has the molecular formula C27H56O and a molecular weight of 396.74 g/mol. Its IUPAC name is 9-butyl-10-pentyloctadecan-9-ol.

Molecular Properties

Compound Name9-butyl-10-pentyloctadecan-9-ol
PubChem CID90871150
Molecular FormulaC27H56O
Molecular Weight396.74 g/mol
Exact Mass396.43
IUPAC Name9-butyl-10-pentyloctadecan-9-ol
SMILESCCCCCCCCC(CCCCC)C(O)(CCCC)CCCCCCCC
InChIInChI=1S/C27H56O/c1-5-9-13-15-17-20-23-26(22-19-11-7-3)27(28,24-12-8-4)25-21-18-16-14-10-6-2/h26,28H,5-25H2,1-4H3
InChIKeyOLIHRHXNODACHW-UHFFFAOYSA-N
XLogP9.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.74
LogP ≤ 59.61
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

10-butyl-9-octyloctadecan-9-ol
CID 91405283
5,6-dibutyldodecan-5-ol
CID 91807952
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
9-butyl-10-methyloctadecan-9-ol
CID 173066845
8-pentylhexadecane-8,9-diol
CID 141007443
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
2,2-bis(hydroxymethyl)-3-nonadecan-10-yl-4-nonyltridecane-1,3-diol
CID 142633562
2-butyltetradecane-1,2-diol
CID 88924076

Frequently Asked Questions

What is the IUPAC name of 9-butyl-10-pentyloctadecan-9-ol?
The IUPAC name of 9-butyl-10-pentyloctadecan-9-ol (CID 90871150) is 9-butyl-10-pentyloctadecan-9-ol.
What is the SMILES notation for 9-butyl-10-pentyloctadecan-9-ol?
The canonical SMILES for 9-butyl-10-pentyloctadecan-9-ol is CCCCCCCCC(CCCCC)C(O)(CCCC)CCCCCCCC.
What is the InChIKey of 9-butyl-10-pentyloctadecan-9-ol?
The InChIKey is OLIHRHXNODACHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O/c1-5-9-13-15-17-20-23-26(22-19-11-7-3)27(28,24-12-8-4)25-21-18-16-14-10-6-2/h26,28H,5-25H2,1-4H3.
What are the key properties of 9-butyl-10-pentyloctadecan-9-ol?
9-butyl-10-pentyloctadecan-9-ol has a molecular weight of 396.74 g/mol, XLogP of 9.61, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-10-pentyloctadecan-9-ol is sourced from PubChem (CID 90871150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).