(Z)-but-2-enedioic acid;3-(chloromethyl)heptane

C12H21ClO4 — CID 162335318

IUPAC(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
SMILESCCCCC(CC)CCl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H17Cl.C4H4O4/c1-3-5-6-8(4-2)7-9;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNLHVMWXDDFDIKK-BTJKTKAUSA-N
MW264.75 g/mol
LogP3.15
Rot. Bonds7

About (Z)-but-2-enedioic acid;3-(chloromethyl)heptane

(Z)-but-2-enedioic acid;3-(chloromethyl)heptane (PubChem CID 162335318) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(chloromethyl)heptane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
PubChem CID162335318
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Name(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
SMILESCCCCC(CC)CCl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H17Cl.C4H4O4/c1-3-5-6-8(4-2)7-9;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNLHVMWXDDFDIKK-BTJKTKAUSA-N
XLogP3.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexan-1-ol;3-hydroxyprop-2-enoic acid
CID 174892129
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
3-(chloromethyl)heptane;1-chlorononane
CID 175411183
(Z)-4-(4-ethyl-2-hydroxyoctoxy)-4-oxobut-2-enoic acid
CID 148549540
4-(5,8-diethyldodecan-6-yloxy)-4-oxobut-2-enoic acid
CID 173071338
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
but-2-enedioic acid;undecane
CID 157202832
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
azane;2-(2-ethylhexyl)but-2-enedioic acid
CID 173356782
2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid
CID 87385388
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 159097457

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(chloromethyl)heptane?
The IUPAC name of (Z)-but-2-enedioic acid;3-(chloromethyl)heptane (CID 162335318) is (Z)-but-2-enedioic acid;3-(chloromethyl)heptane.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(chloromethyl)heptane?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(chloromethyl)heptane is CCCCC(CC)CCl.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(chloromethyl)heptane?
The InChIKey is NLHVMWXDDFDIKK-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H17Cl.C4H4O4/c1-3-5-6-8(4-2)7-9;5-3(6)1-2-4(7)8/h8H,3-7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(chloromethyl)heptane?
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane has a molecular weight of 264.75 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(chloromethyl)heptane is sourced from PubChem (CID 162335318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).