2,4-dimethylhexan-3-yl undec-10-enyl carbonate

C20H38O3 — CID 138486215

IUPAC2,4-dimethylhexan-3-yl undec-10-enyl carbonate
SMILESC=CCCCCCCCCCOC(=O)OC(C(C)C)C(C)CC
InChIInChI=1S/C20H38O3/c1-6-8-9-10-11-12-13-14-15-16-22-20(21)23-19(17(3)4)18(5)7-2/h6,17-19H,1,7-16H2,2-5H3
InChIKeyKFYVLSQOLYERFO-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.52
Rot. Bonds14

About 2,4-dimethylhexan-3-yl undec-10-enyl carbonate

2,4-dimethylhexan-3-yl undec-10-enyl carbonate (PubChem CID 138486215) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2,4-dimethylhexan-3-yl undec-10-enyl carbonate.

Molecular Properties

Compound Name2,4-dimethylhexan-3-yl undec-10-enyl carbonate
PubChem CID138486215
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name2,4-dimethylhexan-3-yl undec-10-enyl carbonate
SMILESC=CCCCCCCCCCOC(=O)OC(C(C)C)C(C)CC
InChIInChI=1S/C20H38O3/c1-6-8-9-10-11-12-13-14-15-16-22-20(21)23-19(17(3)4)18(5)7-2/h6,17-19H,1,7-16H2,2-5H3
InChIKeyKFYVLSQOLYERFO-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhexan-3-yl undec-10-enyl carbonate?
The IUPAC name of 2,4-dimethylhexan-3-yl undec-10-enyl carbonate (CID 138486215) is 2,4-dimethylhexan-3-yl undec-10-enyl carbonate.
What is the SMILES notation for 2,4-dimethylhexan-3-yl undec-10-enyl carbonate?
The canonical SMILES for 2,4-dimethylhexan-3-yl undec-10-enyl carbonate is C=CCCCCCCCCCOC(=O)OC(C(C)C)C(C)CC.
What is the InChIKey of 2,4-dimethylhexan-3-yl undec-10-enyl carbonate?
The InChIKey is KFYVLSQOLYERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-6-8-9-10-11-12-13-14-15-16-22-20(21)23-19(17(3)4)18(5)7-2/h6,17-19H,1,7-16H2,2-5H3.
What are the key properties of 2,4-dimethylhexan-3-yl undec-10-enyl carbonate?
2,4-dimethylhexan-3-yl undec-10-enyl carbonate has a molecular weight of 326.52 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhexan-3-yl undec-10-enyl carbonate is sourced from PubChem (CID 138486215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).