1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate

C15H23ClO4 — CID 135001673

IUPAC1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
SMILESCCCCCC/C(Cl)=C(/C=C/C(=O)OCC)C(=O)OC
InChIInChI=1S/C15H23ClO4/c1-4-6-7-8-9-13(16)12(15(18)19-3)10-11-14(17)20-5-2/h10-11H,4-9H2,1-3H3/b11-10+,13-12+
InChIKeyDLYCWNBDPNUHOE-AQASXUMVSA-N
MW302.80 g/mol
LogP3.74
Rot. Bonds9

About 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate

1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate (PubChem CID 135001673) has the molecular formula C15H23ClO4 and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
PubChem CID135001673
Molecular FormulaC15H23ClO4
Molecular Weight302.80 g/mol
Exact Mass302.13
IUPAC Name1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
SMILESCCCCCC/C(Cl)=C(/C=C/C(=O)OCC)C(=O)OC
InChIInChI=1S/C15H23ClO4/c1-4-6-7-8-9-13(16)12(15(18)19-3)10-11-14(17)20-5-2/h10-11H,4-9H2,1-3H3/b11-10+,13-12+
InChIKeyDLYCWNBDPNUHOE-AQASXUMVSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-ethyl 1-O-methyl (2Z,4E)-3-pentylhexa-2,4-dienedioate
CID 134855415
ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 11830826
ethyl (E)-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
CID 15319182
1-O-ethyl 5-O-methyl (E,4Z)-4-(1-chloroheptylidene)pent-2-enedioate
CID 101500748
dimethyl (E,4Z)-4-(1-chloroheptylidene)pent-2-enedioate
CID 101500753
dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
CID 135001432
5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate
CID 135001814
5-O-ethyl 1-O-methyl (E,4E)-4-(1-chloroethylidene)pent-2-enedioate
CID 135001862
ethyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135080441
ethyl (2E,4E)-6-chloro-6-fluorododeca-2,4-dienoate
CID 177520559
methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 10512253
4-[(E)-oct-1-enyl]-2H-furan-5-one
CID 101020719

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate (CID 135001673) is 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate is CCCCCC/C(Cl)=C(/C=C/C(=O)OCC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
The InChIKey is DLYCWNBDPNUHOE-AQASXUMVSA-N. The full InChI is InChI=1S/C15H23ClO4/c1-4-6-7-8-9-13(16)12(15(18)19-3)10-11-14(17)20-5-2/h10-11H,4-9H2,1-3H3/b11-10+,13-12+.
What are the key properties of 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate has a molecular weight of 302.80 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate is sourced from PubChem (CID 135001673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).