4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol

C33H68O — CID 150620185

IUPAC4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC)C(O)(C(C)C)C(C)C
InChIInChI=1S/C33H68O/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-32(28-26-24-12-10-8-2)33(34,30(3)4)31(5)6/h30-32,34H,7-29H2,1-6H3
InChIKeyIVSUFCRVNXXFTO-UHFFFAOYSA-N
MW480.91 g/mol
LogP11.66
Rot. Bonds26

About 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol

4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol (PubChem CID 150620185) has the molecular formula C33H68O and a molecular weight of 480.91 g/mol. Its IUPAC name is 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol.

Molecular Properties

Compound Name4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
PubChem CID150620185
Molecular FormulaC33H68O
Molecular Weight480.91 g/mol
Exact Mass480.53
IUPAC Name4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC)C(O)(C(C)C)C(C)C
InChIInChI=1S/C33H68O/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-32(28-26-24-12-10-8-2)33(34,30(3)4)31(5)6/h30-32,34H,7-29H2,1-6H3
InChIKeyIVSUFCRVNXXFTO-UHFFFAOYSA-N
XLogP11.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 511.66
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

4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
2-methyl-3-propan-2-yl-4-propylundecan-3-ol
CID 150563950
2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
CID 151687437
3-ethyl-2-methylundecan-2-ol
CID 91236413
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
2-hexyl-3-methylbutane-1,3-diol
CID 174875016
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
(2R)-3-hexyl-2-methyldecane-1,2-diol
CID 135254378
10-butyl-9-octyloctadecan-9-ol
CID 91405283
5,6-dibutyldodecan-5-ol
CID 91807952
4-ethylundecane-3,3-diol
CID 156789030

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol?
The IUPAC name of 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol (CID 150620185) is 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol.
What is the SMILES notation for 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol?
The canonical SMILES for 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol is CCCCCCCCCCCCCCCCCCC(CCCCCCC)C(O)(C(C)C)C(C)C.
What is the InChIKey of 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol?
The InChIKey is IVSUFCRVNXXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-32(28-26-24-12-10-8-2)33(34,30(3)4)31(5)6/h30-32,34H,7-29H2,1-6H3.
What are the key properties of 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol?
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol has a molecular weight of 480.91 g/mol, XLogP of 11.66, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol is sourced from PubChem (CID 150620185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).