2-methylpropyl 2-oct-7-enyldec-9-enoate

C22H40O2 — CID 177270214

IUPAC2-methylpropyl 2-oct-7-enyldec-9-enoate
SMILESC=CCCCCCCC(CCCCCCC=C)C(=O)OCC(C)C
InChIInChI=1S/C22H40O2/c1-5-7-9-11-13-15-17-21(22(23)24-19-20(3)4)18-16-14-12-10-8-6-2/h5-6,20-21H,1-2,7-19H2,3-4H3
InChIKeyRQSDWIFZHYISAP-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.86
Rot. Bonds17

About 2-methylpropyl 2-oct-7-enyldec-9-enoate

2-methylpropyl 2-oct-7-enyldec-9-enoate (PubChem CID 177270214) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2-methylpropyl 2-oct-7-enyldec-9-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-oct-7-enyldec-9-enoate
PubChem CID177270214
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name2-methylpropyl 2-oct-7-enyldec-9-enoate
SMILESC=CCCCCCCC(CCCCCCC=C)C(=O)OCC(C)C
InChIInChI=1S/C22H40O2/c1-5-7-9-11-13-15-17-21(22(23)24-19-20(3)4)18-16-14-12-10-8-6-2/h5-6,20-21H,1-2,7-19H2,3-4H3
InChIKeyRQSDWIFZHYISAP-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.86
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

ethyl 2-ethyloct-7-enoate
CID 175101308
2-(methoxymethyl)non-8-enoic acid
CID 90389869
methyl (2R)-2-methylnon-8-enoate
CID 58289580
2-methylpropyl 2-ethylnonanoate
CID 175297252
ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
CID 12043786
25-methylhexacos-1-ene
CID 141407501
26-methylheptacos-1-ene
CID 154926473
ethyl 2-but-3-enylheptanoate
CID 141221895
iodo 2-methyldec-9-enoate
CID 87697423
2-methylpropyl pent-4-enyl carbonate
CID 91694409
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-oct-7-enyldec-9-enoate?
The IUPAC name of 2-methylpropyl 2-oct-7-enyldec-9-enoate (CID 177270214) is 2-methylpropyl 2-oct-7-enyldec-9-enoate.
What is the SMILES notation for 2-methylpropyl 2-oct-7-enyldec-9-enoate?
The canonical SMILES for 2-methylpropyl 2-oct-7-enyldec-9-enoate is C=CCCCCCCC(CCCCCCC=C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-oct-7-enyldec-9-enoate?
The InChIKey is RQSDWIFZHYISAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-7-9-11-13-15-17-21(22(23)24-19-20(3)4)18-16-14-12-10-8-6-2/h5-6,20-21H,1-2,7-19H2,3-4H3.
What are the key properties of 2-methylpropyl 2-oct-7-enyldec-9-enoate?
2-methylpropyl 2-oct-7-enyldec-9-enoate has a molecular weight of 336.56 g/mol, XLogP of 6.86, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-oct-7-enyldec-9-enoate is sourced from PubChem (CID 177270214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).