2-propan-2-ylhexadecane-1,2-diol

C19H40O2 — CID 91171603

IUPAC2-propan-2-ylhexadecane-1,2-diol
SMILESCCCCCCCCCCCCCCC(O)(CO)C(C)C
InChIInChI=1S/C19H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21,17-20)18(2)3/h18,20-21H,4-17H2,1-3H3
InChIKeyHOQTYRGBCADUTR-UHFFFAOYSA-N
MW300.53 g/mol
LogP5.46
Rot. Bonds15

About 2-propan-2-ylhexadecane-1,2-diol

2-propan-2-ylhexadecane-1,2-diol (PubChem CID 91171603) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 2-propan-2-ylhexadecane-1,2-diol.

Molecular Properties

Compound Name2-propan-2-ylhexadecane-1,2-diol
PubChem CID91171603
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name2-propan-2-ylhexadecane-1,2-diol
SMILESCCCCCCCCCCCCCCC(O)(CO)C(C)C
InChIInChI=1S/C19H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21,17-20)18(2)3/h18,20-21H,4-17H2,1-3H3
InChIKeyHOQTYRGBCADUTR-UHFFFAOYSA-N
XLogP5.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.46
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

3,7-Dimethyl-1,7-octanediol
CID 249494
2-Octyldodecanol
CID 21414
2-Hexyl-1-decanol
CID 95337
Dihydrophytol
CID 102459
Phytantriol
CID 3018525
3,9-Diethyl-6-tridecanol
CID 225882
2-Hexyldodecanol
CID 86112
Decyltetradecanol
CID 93875
Octyldecanol
CID 3084890
3-Methylcyclopentadecan-1-ol
CID 3017316
Dodecylhexadecanol
CID 3018340
Heptylundecanol
CID 95338

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylhexadecane-1,2-diol?
The IUPAC name of 2-propan-2-ylhexadecane-1,2-diol (CID 91171603) is 2-propan-2-ylhexadecane-1,2-diol.
What is the SMILES notation for 2-propan-2-ylhexadecane-1,2-diol?
The canonical SMILES for 2-propan-2-ylhexadecane-1,2-diol is CCCCCCCCCCCCCCC(O)(CO)C(C)C.
What is the InChIKey of 2-propan-2-ylhexadecane-1,2-diol?
The InChIKey is HOQTYRGBCADUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21,17-20)18(2)3/h18,20-21H,4-17H2,1-3H3.
What are the key properties of 2-propan-2-ylhexadecane-1,2-diol?
2-propan-2-ylhexadecane-1,2-diol has a molecular weight of 300.53 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylhexadecane-1,2-diol is sourced from PubChem (CID 91171603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).