11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol

C36H68O2 — CID 91232492

IUPAC11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol
SMILESC=CC(CC(C)(C)C(C)(C)CC=CCC(C)(C)C(C)(C)O)C(C)(C)C(C)(C)CC=CC(C)(C)C(C)(O)CC
InChIInChI=1S/C36H68O2/c1-18-28(34(13,14)30(5,6)25-22-26-32(9,10)36(17,38)19-2)27-33(11,12)29(3,4)23-20-21-24-31(7,8)35(15,16)37/h18,20-22,26,28,37-38H,1,19,23-25,27H2,2-17H3
InChIKeyNBAYTUKLKRMTRR-UHFFFAOYSA-N
MW532.94 g/mol
LogP10.55
Rot. Bonds16

About 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol

11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol (PubChem CID 91232492) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol.

Molecular Properties

Compound Name11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol
PubChem CID91232492
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol
SMILESC=CC(CC(C)(C)C(C)(C)CC=CCC(C)(C)C(C)(C)O)C(C)(C)C(C)(C)CC=CC(C)(C)C(C)(O)CC
InChIInChI=1S/C36H68O2/c1-18-28(34(13,14)30(5,6)25-22-26-32(9,10)36(17,38)19-2)27-33(11,12)29(3,4)23-20-21-24-31(7,8)35(15,16)37/h18,20-22,26,28,37-38H,1,19,23-25,27H2,2-17H3
InChIKeyNBAYTUKLKRMTRR-UHFFFAOYSA-N
XLogP10.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol?
The IUPAC name of 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol (CID 91232492) is 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol.
What is the SMILES notation for 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol?
The canonical SMILES for 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol is C=CC(CC(C)(C)C(C)(C)CC=CCC(C)(C)C(C)(C)O)C(C)(C)C(C)(C)CC=CC(C)(C)C(C)(O)CC.
What is the InChIKey of 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol?
The InChIKey is NBAYTUKLKRMTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O2/c1-18-28(34(13,14)30(5,6)25-22-26-32(9,10)36(17,38)19-2)27-33(11,12)29(3,4)23-20-21-24-31(7,8)35(15,16)37/h18,20-22,26,28,37-38H,1,19,23-25,27H2,2-17H3.
What are the key properties of 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol?
11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol has a molecular weight of 532.94 g/mol, XLogP of 10.55, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethenyl-2,3,3,8,8,9,9,12,12,13,13,17,17,18-tetradecamethylicosa-5,15-diene-2,18-diol is sourced from PubChem (CID 91232492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).