(4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate

C22H42O3 — CID 137457864

IUPAC(4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate
SMILESC=CCCCCCCCCCOC(=O)OC(C(C)C)C(CC)CCC
InChIInChI=1S/C22H42O3/c1-6-9-10-11-12-13-14-15-16-18-24-22(23)25-21(19(4)5)20(8-3)17-7-2/h6,19-21H,1,7-18H2,2-5H3
InChIKeyZKOXQQKTMJBDGL-UHFFFAOYSA-N
MW354.58 g/mol
LogP7.30
Rot. Bonds16

About (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate

(4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate (PubChem CID 137457864) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate.

Molecular Properties

Compound Name(4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate
PubChem CID137457864
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate
SMILESC=CCCCCCCCCCOC(=O)OC(C(C)C)C(CC)CCC
InChIInChI=1S/C22H42O3/c1-6-9-10-11-12-13-14-15-16-18-24-22(23)25-21(19(4)5)20(8-3)17-7-2/h6,19-21H,1,7-18H2,2-5H3
InChIKeyZKOXQQKTMJBDGL-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 57.30
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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Related Compounds

2,4-dimethylpentan-3-yl [(Z)-octadec-9-enyl] carbonate
CID 58356944
2,4-dimethylpentan-3-yl [(E)-docos-13-enyl] carbonate
CID 140616883
oct-7-enyl 2-methylpropanoate
CID 87633860
but-3-enyl pentadecyl carbonate
CID 91692457
ethyl hex-5-enyl carbonate
CID 45140691
(4-ethyl-2-methylheptan-3-yl) N,N-dimethylcarbamate
CID 137457799
sodium;hydride;undec-10-enyl (2S)-2-amino-3-methylbutanoate
CID 173314376
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
2-methylpropyl pent-4-enyl carbonate
CID 91694409
butan-2-yl nonyl carbonate
CID 135224877
dodecyl 3-methylbutan-2-yl carbonate
CID 58052212

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate?
The IUPAC name of (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate (CID 137457864) is (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate.
What is the SMILES notation for (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate?
The canonical SMILES for (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate is C=CCCCCCCCCCOC(=O)OC(C(C)C)C(CC)CCC.
What is the InChIKey of (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate?
The InChIKey is ZKOXQQKTMJBDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-6-9-10-11-12-13-14-15-16-18-24-22(23)25-21(19(4)5)20(8-3)17-7-2/h6,19-21H,1,7-18H2,2-5H3.
What are the key properties of (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate?
(4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate has a molecular weight of 354.58 g/mol, XLogP of 7.30, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-methylheptan-3-yl) undec-10-enyl carbonate is sourced from PubChem (CID 137457864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).