butanedioic acid;(E)-1-chlorooct-1-ene

C12H21ClO4 — CID 137404768

IUPACbutanedioic acid;(E)-1-chlorooct-1-ene
SMILESCCCCCC/C=C/Cl.O=C(O)CCC(=O)O
InChIInChI=1S/C8H15Cl.C4H6O4/c1-2-3-4-5-6-7-8-9;5-3(6)1-2-4(7)8/h7-8H,2-6H2,1H3;1-2H2,(H,5,6)(H,7,8)/b8-7+;
InChIKeyPMLLFRCCAHQUKU-USRGLUTNSA-N
MW264.75 g/mol
LogP3.65
Rot. Bonds8

About butanedioic acid;(E)-1-chlorooct-1-ene

butanedioic acid;(E)-1-chlorooct-1-ene (PubChem CID 137404768) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is butanedioic acid;(E)-1-chlorooct-1-ene.

Molecular Properties

Compound Namebutanedioic acid;(E)-1-chlorooct-1-ene
PubChem CID137404768
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Namebutanedioic acid;(E)-1-chlorooct-1-ene
SMILESCCCCCC/C=C/Cl.O=C(O)CCC(=O)O
InChIInChI=1S/C8H15Cl.C4H6O4/c1-2-3-4-5-6-7-8-9;5-3(6)1-2-4(7)8/h7-8H,2-6H2,1H3;1-2H2,(H,5,6)(H,7,8)/b8-7+;
InChIKeyPMLLFRCCAHQUKU-USRGLUTNSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cadmium;bis((E)-octadec-9-enoic acid)
CID 156767873
(E)-1-chlorododec-1-ene
CID 6438318
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
nonadec-4-enoic acid
CID 56637756
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
heptadec-4-enoic acid
CID 56621766
decanoic acid;octadec-9-enoic acid
CID 173212255

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(E)-1-chlorooct-1-ene?
The IUPAC name of butanedioic acid;(E)-1-chlorooct-1-ene (CID 137404768) is butanedioic acid;(E)-1-chlorooct-1-ene.
What is the SMILES notation for butanedioic acid;(E)-1-chlorooct-1-ene?
The canonical SMILES for butanedioic acid;(E)-1-chlorooct-1-ene is CCCCCC/C=C/Cl.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(E)-1-chlorooct-1-ene?
The InChIKey is PMLLFRCCAHQUKU-USRGLUTNSA-N. The full InChI is InChI=1S/C8H15Cl.C4H6O4/c1-2-3-4-5-6-7-8-9;5-3(6)1-2-4(7)8/h7-8H,2-6H2,1H3;1-2H2,(H,5,6)(H,7,8)/b8-7+;.
What are the key properties of butanedioic acid;(E)-1-chlorooct-1-ene?
butanedioic acid;(E)-1-chlorooct-1-ene has a molecular weight of 264.75 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(E)-1-chlorooct-1-ene is sourced from PubChem (CID 137404768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).