1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate

C18H31ClO4 — CID 91698433

IUPAC1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-16(2)10-9-15-23-18(21)12-11-17(20)22-14-8-6-4-3-5-7-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+
InChIKeyNBCAIVJHQAZWID-VAWYXSNFSA-N
MW346.90 g/mol
LogP4.64
Rot. Bonds14

About 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate

1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91698433) has the molecular formula C18H31ClO4 and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91698433
Molecular FormulaC18H31ClO4
Molecular Weight346.90 g/mol
Exact Mass346.19
IUPAC Name1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCC(C)CCCOC(=O)/C=C/C(=O)OCCCCCCCCCl
InChIInChI=1S/C18H31ClO4/c1-16(2)10-9-15-23-18(21)12-11-17(20)22-14-8-6-4-3-5-7-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+
InChIKeyNBCAIVJHQAZWID-VAWYXSNFSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate with MolForge

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Related Compounds

bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571
4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694755
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
CID 88760304
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
CID 170854428
CID 170854428
4-O-(3,5-dimethylcyclohexyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91700610
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91698433) is 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate is CC(C)CCCOC(=O)/C=C/C(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is NBCAIVJHQAZWID-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H31ClO4/c1-16(2)10-9-15-23-18(21)12-11-17(20)22-14-8-6-4-3-5-7-13-19/h11-12,16H,3-10,13-15H2,1-2H3/b12-11+.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate?
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 346.90 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91698433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).