2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol

C19H36O2 — CID 139884565

IUPAC2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol
SMILESCCC(=CCCC(CO)(CO)CCC=C(CC)CC)CC
InChIInChI=1S/C19H36O2/c1-5-17(6-2)11-9-13-19(15-20,16-21)14-10-12-18(7-3)8-4/h11-12,20-21H,5-10,13-16H2,1-4H3
InChIKeyXUTWAJFVEPFBHB-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.01
Rot. Bonds12

About 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol

2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol (PubChem CID 139884565) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol
PubChem CID139884565
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol
SMILESCCC(=CCCC(CO)(CO)CCC=C(CC)CC)CC
InChIInChI=1S/C19H36O2/c1-5-17(6-2)11-9-13-19(15-20,16-21)14-10-12-18(7-3)8-4/h11-12,20-21H,5-10,13-16H2,1-4H3
InChIKeyXUTWAJFVEPFBHB-UHFFFAOYSA-N
XLogP5.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 10550383
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3,7,11,15,19-Pentamethylicosa-6,10,14,18-tetraen-1-ol
CID 54000506
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CID 14240884
(2R,4E,8E)-2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-5,9,14-trimethylpentadeca-4,8,13-trien-1-ol
CID 163092397
6,10,14-Hexadecatrien-1-ol, 3,7,11,15-tetramethyl-
CID 193857
(7E)-2,2,8,12-tetramethyl-5-methylidenetrideca-7,11-dien-1-ol
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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol (CID 139884565) is 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol is CCC(=CCCC(CO)(CO)CCC=C(CC)CC)CC.
What is the InChIKey of 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol?
The InChIKey is XUTWAJFVEPFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-5-17(6-2)11-9-13-19(15-20,16-21)14-10-12-18(7-3)8-4/h11-12,20-21H,5-10,13-16H2,1-4H3.
What are the key properties of 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol?
2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol has a molecular weight of 296.50 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-ethylhex-3-enyl)propane-1,3-diol is sourced from PubChem (CID 139884565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).