oct-7-enyl 7-isocyano-3,7-dimethyloctanoate

C19H33NO2 — CID 86234079

IUPACoct-7-enyl 7-isocyano-3,7-dimethyloctanoate
SMILES[C-]#[N+]C(C)(C)CCCC(C)CC(=O)OCCCCCCC=C
InChIInChI=1S/C19H33NO2/c1-6-7-8-9-10-11-15-22-18(21)16-17(2)13-12-14-19(3,4)20-5/h6,17H,1,7-16H2,2-4H3
InChIKeyZOZZWVWXPSWKSQ-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.56
Rot. Bonds13

About oct-7-enyl 7-isocyano-3,7-dimethyloctanoate

oct-7-enyl 7-isocyano-3,7-dimethyloctanoate (PubChem CID 86234079) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is oct-7-enyl 7-isocyano-3,7-dimethyloctanoate.

Molecular Properties

Compound Nameoct-7-enyl 7-isocyano-3,7-dimethyloctanoate
PubChem CID86234079
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Nameoct-7-enyl 7-isocyano-3,7-dimethyloctanoate
SMILES[C-]#[N+]C(C)(C)CCCC(C)CC(=O)OCCCCCCC=C
InChIInChI=1S/C19H33NO2/c1-6-7-8-9-10-11-15-22-18(21)16-17(2)13-12-14-19(3,4)20-5/h6,17H,1,7-16H2,2-4H3
InChIKeyZOZZWVWXPSWKSQ-UHFFFAOYSA-N
XLogP5.56
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
pent-4-enyl 3-chlorobutanoate
CID 527693
oct-7-enyl 2-methylpropanoate
CID 87633860
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
2-methylhex-5-enyl undec-10-enoate
CID 11150207
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126

Frequently Asked Questions

What is the IUPAC name of oct-7-enyl 7-isocyano-3,7-dimethyloctanoate?
The IUPAC name of oct-7-enyl 7-isocyano-3,7-dimethyloctanoate (CID 86234079) is oct-7-enyl 7-isocyano-3,7-dimethyloctanoate.
What is the SMILES notation for oct-7-enyl 7-isocyano-3,7-dimethyloctanoate?
The canonical SMILES for oct-7-enyl 7-isocyano-3,7-dimethyloctanoate is [C-]#[N+]C(C)(C)CCCC(C)CC(=O)OCCCCCCC=C.
What is the InChIKey of oct-7-enyl 7-isocyano-3,7-dimethyloctanoate?
The InChIKey is ZOZZWVWXPSWKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-6-7-8-9-10-11-15-22-18(21)16-17(2)13-12-14-19(3,4)20-5/h6,17H,1,7-16H2,2-4H3.
What are the key properties of oct-7-enyl 7-isocyano-3,7-dimethyloctanoate?
oct-7-enyl 7-isocyano-3,7-dimethyloctanoate has a molecular weight of 307.48 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-enyl 7-isocyano-3,7-dimethyloctanoate is sourced from PubChem (CID 86234079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).