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

C21H40O3 — CID 139480106

IUPAC2,4-dimethylheptan-3-yl undec-10-enyl carbonate
SMILESC=CCCCCCCCCCOC(=O)OC(C(C)C)C(C)CCC
InChIInChI=1S/C21H40O3/c1-6-8-9-10-11-12-13-14-15-17-23-21(22)24-20(18(3)4)19(5)16-7-2/h6,18-20H,1,7-17H2,2-5H3
InChIKeyCZMCJMXIMDDODB-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.91
Rot. Bonds15

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

2,4-dimethylheptan-3-yl undec-10-enyl carbonate (PubChem CID 139480106) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 2,4-dimethylheptan-3-yl undec-10-enyl carbonate.

Molecular Properties

Compound Name2,4-dimethylheptan-3-yl undec-10-enyl carbonate
PubChem CID139480106
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name2,4-dimethylheptan-3-yl undec-10-enyl carbonate
SMILESC=CCCCCCCCCCOC(=O)OC(C(C)C)C(C)CCC
InChIInChI=1S/C21H40O3/c1-6-8-9-10-11-12-13-14-15-17-23-21(22)24-20(18(3)4)19(5)16-7-2/h6,18-20H,1,7-17H2,2-5H3
InChIKeyCZMCJMXIMDDODB-UHFFFAOYSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.91
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-dimethylheptan-3-yl undec-10-enyl carbonate?
The IUPAC name of 2,4-dimethylheptan-3-yl undec-10-enyl carbonate (CID 139480106) is 2,4-dimethylheptan-3-yl undec-10-enyl carbonate.
What is the SMILES notation for 2,4-dimethylheptan-3-yl undec-10-enyl carbonate?
The canonical SMILES for 2,4-dimethylheptan-3-yl undec-10-enyl carbonate is C=CCCCCCCCCCOC(=O)OC(C(C)C)C(C)CCC.
What is the InChIKey of 2,4-dimethylheptan-3-yl undec-10-enyl carbonate?
The InChIKey is CZMCJMXIMDDODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-6-8-9-10-11-12-13-14-15-17-23-21(22)24-20(18(3)4)19(5)16-7-2/h6,18-20H,1,7-17H2,2-5H3.
What are the key properties of 2,4-dimethylheptan-3-yl undec-10-enyl carbonate?
2,4-dimethylheptan-3-yl undec-10-enyl carbonate has a molecular weight of 340.55 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptan-3-yl undec-10-enyl carbonate is sourced from PubChem (CID 139480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).