(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid

C18H32O4 — CID 156869837

IUPAC(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
SMILESCC(C)CCCCCCCCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H32O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-15-22-18(21)14-13-17(19)20/h13-14,16H,3-12,15H2,1-2H3,(H,19,20)/b14-13-
InChIKeyYJGWKDBAMHARAN-YPKPFQOOSA-N
MW312.45 g/mol
LogP4.73
Rot. Bonds14

About (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid

(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid (PubChem CID 156869837) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
PubChem CID156869837
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
SMILESCC(C)CCCCCCCCCCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H32O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-15-22-18(21)14-13-17(19)20/h13-14,16H,3-12,15H2,1-2H3,(H,19,20)/b14-13-
InChIKeyYJGWKDBAMHARAN-YPKPFQOOSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
CID 88760304
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
(Z)-4-oxo-4-[5-tri(propan-2-yl)silylpentoxy]but-2-enoic acid
CID 87900135
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid (CID 156869837) is (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid is CC(C)CCCCCCCCCCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid?
The InChIKey is YJGWKDBAMHARAN-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H32O4/c1-16(2)12-10-8-6-4-3-5-7-9-11-15-22-18(21)14-13-17(19)20/h13-14,16H,3-12,15H2,1-2H3,(H,19,20)/b14-13-.
What are the key properties of (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid?
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 156869837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).