ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate

C15H22O2 — CID 14060064

IUPACethyl 3-methylidene-2-pent-2-ynylhept-6-enoate
SMILESC=CCCC(=C)C(CC#CCC)C(=O)OCC
InChIInChI=1S/C15H22O2/c1-5-8-10-12-14(15(16)17-7-3)13(4)11-9-6-2/h6,14H,2,4-5,7,9,11-12H2,1,3H3
InChIKeyZVHQONBKKGPFTM-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.49
Rot. Bonds7

About ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate

ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate (PubChem CID 14060064) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate.

Molecular Properties

Compound Nameethyl 3-methylidene-2-pent-2-ynylhept-6-enoate
PubChem CID14060064
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nameethyl 3-methylidene-2-pent-2-ynylhept-6-enoate
SMILESC=CCCC(=C)C(CC#CCC)C(=O)OCC
InChIInChI=1S/C15H22O2/c1-5-8-10-12-14(15(16)17-7-3)13(4)11-9-6-2/h6,14H,2,4-5,7,9,11-12H2,1,3H3
InChIKeyZVHQONBKKGPFTM-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl (3S)-3-methyl-7-octenoate
CID 46910864
2-Ethylhexyl 4-pentenoate
CID 129658759
Ethyl 3-ethenylhexanoate
CID 10080811
Ethyl 2-ethyl-2-prop-2-enylhexanoate
CID 15311378
2-Allyl-hexanoic acid ethyl ester
CID 24978297
3,7-Dimethyl-6-octenoic acid 2-propynyl ester
CID 100949284
(4Z)-13-methyl-1-oxacyclopentadec-4-en-9-yn-2-one
CID 87465220
(4Z)-12-methyl-1-oxacyclotetradec-4-en-8-yn-2-one
CID 87467312
Ethyl 2-(4-pentenyl)-6-heptenoate
CID 10955220
ethyl (2S)-2-prop-2-enylhexanoate
CID 11126953
5-Hexenoic acid, 2-(1-methylethenyl)-, ethyl ester
CID 11148095
Methyl 2-prop-1-en-2-ylhexanoate
CID 14571346

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate?
The IUPAC name of ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate (CID 14060064) is ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate.
What is the SMILES notation for ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate?
The canonical SMILES for ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate is C=CCCC(=C)C(CC#CCC)C(=O)OCC.
What is the InChIKey of ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate?
The InChIKey is ZVHQONBKKGPFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-8-10-12-14(15(16)17-7-3)13(4)11-9-6-2/h6,14H,2,4-5,7,9,11-12H2,1,3H3.
What are the key properties of ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate?
ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-2-pent-2-ynylhept-6-enoate is sourced from PubChem (CID 14060064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).