heptyl 2-methylideneundecanoate

C19H36O2 — CID 176549260

IUPACheptyl 2-methylideneundecanoate
SMILESC=C(CCCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-8-10-11-12-14-16-18(3)19(20)21-17-15-13-9-7-5-2/h3-17H2,1-2H3
InChIKeyLSPFJCYMUJJOCZ-UHFFFAOYSA-N
MW296.50 g/mol
LogP6.20
Rot. Bonds15

About heptyl 2-methylideneundecanoate

heptyl 2-methylideneundecanoate (PubChem CID 176549260) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is heptyl 2-methylideneundecanoate.

Molecular Properties

Compound Nameheptyl 2-methylideneundecanoate
PubChem CID176549260
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Nameheptyl 2-methylideneundecanoate
SMILESC=C(CCCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C19H36O2/c1-4-6-8-10-11-12-14-16-18(3)19(20)21-17-15-13-9-7-5-2/h3-17H2,1-2H3
InChIKeyLSPFJCYMUJJOCZ-UHFFFAOYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylideneoctanoate
CID 23364330
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
ethyl 2-methylideneicosanoate
CID 22336431
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
2-butyl-3-(4-hexoxycarbonylpent-4-enyl)but-2-enedioic acid
CID 174736475

Frequently Asked Questions

What is the IUPAC name of heptyl 2-methylideneundecanoate?
The IUPAC name of heptyl 2-methylideneundecanoate (CID 176549260) is heptyl 2-methylideneundecanoate.
What is the SMILES notation for heptyl 2-methylideneundecanoate?
The canonical SMILES for heptyl 2-methylideneundecanoate is C=C(CCCCCCCCC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-methylideneundecanoate?
The InChIKey is LSPFJCYMUJJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-4-6-8-10-11-12-14-16-18(3)19(20)21-17-15-13-9-7-5-2/h3-17H2,1-2H3.
What are the key properties of heptyl 2-methylideneundecanoate?
heptyl 2-methylideneundecanoate has a molecular weight of 296.50 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-methylideneundecanoate is sourced from PubChem (CID 176549260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).