3-propylidenehexanedioic acid

C9H14O4 — CID 91172296

IUPAC3-propylidenehexanedioic acid
SMILESCCC=C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-7(6-9(12)13)4-5-8(10)11/h3H,2,4-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyIQZLDSOAWQKKRL-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.66
Rot. Bonds6

About 3-propylidenehexanedioic acid

3-propylidenehexanedioic acid (PubChem CID 91172296) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-propylidenehexanedioic acid.

Molecular Properties

Compound Name3-propylidenehexanedioic acid
PubChem CID91172296
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-propylidenehexanedioic acid
SMILESCCC=C(CCC(=O)O)CC(=O)O
InChIInChI=1S/C9H14O4/c1-2-3-7(6-9(12)13)4-5-8(10)11/h3H,2,4-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyIQZLDSOAWQKKRL-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-propylhex-3-enoic acid
CID 152767983
3-propylidenedec-6-enoic acid
CID 175706562
butane;butanedioic acid
CID 158477539
2-hydroxypent-2-enoic acid
CID 20977155
azane;butanedioic acid;ethanol
CID 87975822
(E,3Z)-4-(aminomethyl)-3-propylidenehept-4-enoic acid
CID 144709720
azane;butanedioic acid;methanol
CID 131741728
ethane;(Z,3Z)-3-propylidenehept-4-enoic acid
CID 143337053
1,1-difluorobut-1-ene;pentanoic acid
CID 174479516
bis(butanedioic acid);carbonic acid
CID 159577506
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);silane
CID 173419629

Frequently Asked Questions

What is the IUPAC name of 3-propylidenehexanedioic acid?
The IUPAC name of 3-propylidenehexanedioic acid (CID 91172296) is 3-propylidenehexanedioic acid.
What is the SMILES notation for 3-propylidenehexanedioic acid?
The canonical SMILES for 3-propylidenehexanedioic acid is CCC=C(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-propylidenehexanedioic acid?
The InChIKey is IQZLDSOAWQKKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-7(6-9(12)13)4-5-8(10)11/h3H,2,4-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-propylidenehexanedioic acid?
3-propylidenehexanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylidenehexanedioic acid is sourced from PubChem (CID 91172296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).