methyl (2E)-2-heptylidenedec-3-ynoate

C18H30O2 — CID 134980092

IUPACmethyl (2E)-2-heptylidenedec-3-ynoate
SMILESCCCCCCC#C/C(=C\CCCCCC)C(=O)OC
InChIInChI=1S/C18H30O2/c1-4-6-8-10-12-14-16-17(18(19)20-3)15-13-11-9-7-5-2/h15H,4-13H2,1-3H3/b17-15+
InChIKeyPFLDNOZJADKXRI-BMRADRMJSA-N
MW278.44 g/mol
LogP5.03
Rot. Bonds10

About methyl (2E)-2-heptylidenedec-3-ynoate

methyl (2E)-2-heptylidenedec-3-ynoate (PubChem CID 134980092) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl (2E)-2-heptylidenedec-3-ynoate.

Molecular Properties

Compound Namemethyl (2E)-2-heptylidenedec-3-ynoate
PubChem CID134980092
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl (2E)-2-heptylidenedec-3-ynoate
SMILESCCCCCCC#C/C(=C\CCCCCC)C(=O)OC
InChIInChI=1S/C18H30O2/c1-4-6-8-10-12-14-16-17(18(19)20-3)15-13-11-9-7-5-2/h15H,4-13H2,1-3H3/b17-15+
InChIKeyPFLDNOZJADKXRI-BMRADRMJSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E)-2-heptylidenedec-3-ynoate 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

ethyl (2Z)-2-pentylidenedec-3-ynoate
CID 101470535
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 2-methyloct-2-enoate
CID 71403822
methyl (E)-2-(2-phenylethynyl)hept-2-enoate
CID 10083100
methyl (Z)-2-(bromomethyl)dec-2-enoate
CID 102422936
methyl (E)-2-(bromomethyl)dec-2-enoate
CID 121008689
methyl 2-oxononadec-10-ynoate
CID 10639602
(Z)-2-methoxypentadec-2-enoic acid
CID 87404776
methyl (Z)-2-[(2-chloroacetyl)amino]hexadec-2-enoate
CID 110190847
methyl 2-pentylidenehexadecanoate
CID 174821215
undec-3-yn-2-one
CID 15626863
heptadec-2-ynoic acid
CID 22600366

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-heptylidenedec-3-ynoate?
The IUPAC name of methyl (2E)-2-heptylidenedec-3-ynoate (CID 134980092) is methyl (2E)-2-heptylidenedec-3-ynoate.
What is the SMILES notation for methyl (2E)-2-heptylidenedec-3-ynoate?
The canonical SMILES for methyl (2E)-2-heptylidenedec-3-ynoate is CCCCCCC#C/C(=C\CCCCCC)C(=O)OC.
What is the InChIKey of methyl (2E)-2-heptylidenedec-3-ynoate?
The InChIKey is PFLDNOZJADKXRI-BMRADRMJSA-N. The full InChI is InChI=1S/C18H30O2/c1-4-6-8-10-12-14-16-17(18(19)20-3)15-13-11-9-7-5-2/h15H,4-13H2,1-3H3/b17-15+.
What are the key properties of methyl (2E)-2-heptylidenedec-3-ynoate?
methyl (2E)-2-heptylidenedec-3-ynoate has a molecular weight of 278.44 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-heptylidenedec-3-ynoate is sourced from PubChem (CID 134980092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).