methyl 2,2-dimethylnonadeca-10,13-dienoate

C22H40O2 — CID 123723232

IUPACmethyl 2,2-dimethylnonadeca-10,13-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2,3)21(23)24-4/h9-10,12-13H,5-8,11,14-20H2,1-4H3
InChIKeyICRQFXNUDLFPGK-UHFFFAOYSA-N
MW336.56 g/mol
LogP7.00
Rot. Bonds15

About methyl 2,2-dimethylnonadeca-10,13-dienoate

methyl 2,2-dimethylnonadeca-10,13-dienoate (PubChem CID 123723232) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is methyl 2,2-dimethylnonadeca-10,13-dienoate.

Molecular Properties

Compound Namemethyl 2,2-dimethylnonadeca-10,13-dienoate
PubChem CID123723232
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Namemethyl 2,2-dimethylnonadeca-10,13-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(C)(C)C(=O)OC
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2,3)21(23)24-4/h9-10,12-13H,5-8,11,14-20H2,1-4H3
InChIKeyICRQFXNUDLFPGK-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (10E,12E)-2,2-dimethyl-9-oxooctadeca-10,12-dienoate
CID 164938319
methyl (9E,11E)-2,2-dimethyl-13-oxooctadeca-9,11-dienoate
CID 156679884
2,2-dimethylicos-11-enamide
CID 57244584
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
(6Z,9Z)-17,17-dimethyloctadeca-6,9-diene
CID 140816107
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
2,2-dimethylicosa-5,8,11,14-tetraenoic acid
CID 54277636
methyl icosa-8,11,14-trienoate
CID 519411
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid
CID 141433341

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylnonadeca-10,13-dienoate?
The IUPAC name of methyl 2,2-dimethylnonadeca-10,13-dienoate (CID 123723232) is methyl 2,2-dimethylnonadeca-10,13-dienoate.
What is the SMILES notation for methyl 2,2-dimethylnonadeca-10,13-dienoate?
The canonical SMILES for methyl 2,2-dimethylnonadeca-10,13-dienoate is CCCCCC=CCC=CCCCCCCCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2-dimethylnonadeca-10,13-dienoate?
The InChIKey is ICRQFXNUDLFPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2,3)21(23)24-4/h9-10,12-13H,5-8,11,14-20H2,1-4H3.
What are the key properties of methyl 2,2-dimethylnonadeca-10,13-dienoate?
methyl 2,2-dimethylnonadeca-10,13-dienoate has a molecular weight of 336.56 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylnonadeca-10,13-dienoate is sourced from PubChem (CID 123723232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).