2-propylhex-2-enedioic acid

C9H14O4 — CID 163107431

IUPAC2-propylhex-2-enedioic acid
SMILESCCCC(=CCCC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-4-7(9(12)13)5-3-6-8(10)11/h5H,2-4,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyBFJJDNGTCYTNRA-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.66
Rot. Bonds6

About 2-propylhex-2-enedioic acid

2-propylhex-2-enedioic acid (PubChem CID 163107431) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-propylhex-2-enedioic acid.

Molecular Properties

Compound Name2-propylhex-2-enedioic acid
PubChem CID163107431
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-propylhex-2-enedioic acid
SMILESCCCC(=CCCC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-2-4-7(9(12)13)5-3-6-8(10)11/h5H,2-4,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyBFJJDNGTCYTNRA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621
non-4-ene-1,5,9-tricarboxylic acid
CID 71396049
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
3-propylhept-3-en-2-one
CID 537652
(E)-5-methylhept-4-enoic acid
CID 83694352
butanoic acid;hexane
CID 173374540
butanoic acid;octakis(hexane)
CID 173316169
butanoic acid;pentane
CID 87072992
2-propylpentanoic acid;2-propylpent-2-enoic acid
CID 161489381
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;heptahydrofluoride
CID 172757824

Frequently Asked Questions

What is the IUPAC name of 2-propylhex-2-enedioic acid?
The IUPAC name of 2-propylhex-2-enedioic acid (CID 163107431) is 2-propylhex-2-enedioic acid.
What is the SMILES notation for 2-propylhex-2-enedioic acid?
The canonical SMILES for 2-propylhex-2-enedioic acid is CCCC(=CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-propylhex-2-enedioic acid?
The InChIKey is BFJJDNGTCYTNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-4-7(9(12)13)5-3-6-8(10)11/h5H,2-4,6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-propylhex-2-enedioic acid?
2-propylhex-2-enedioic 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 2-propylhex-2-enedioic acid is sourced from PubChem (CID 163107431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).