2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid

C14H22O4 — CID 91613990

IUPAC2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid
SMILESC=CCCCC(CC(C(=O)O)C(=O)O)C(C)C=C
InChIInChI=1S/C14H22O4/c1-4-6-7-8-11(10(3)5-2)9-12(13(15)16)14(17)18/h4-5,10-12H,1-2,6-9H2,3H3,(H,15,16)(H,17,18)
InChIKeyHKXLLQUNBMUXIB-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.96
Rot. Bonds10

About 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid

2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid (PubChem CID 91613990) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid
PubChem CID91613990
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid
SMILESC=CCCCC(CC(C(=O)O)C(=O)O)C(C)C=C
InChIInChI=1S/C14H22O4/c1-4-6-7-8-11(10(3)5-2)9-12(13(15)16)14(17)18/h4-5,10-12H,1-2,6-9H2,3H3,(H,15,16)(H,17,18)
InChIKeyHKXLLQUNBMUXIB-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-acetylhept-6-enoic acid
CID 14867645
(2R)-2-methylnon-8-enoic acid
CID 129385535
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
dioxane;2-methylhept-6-enoic acid
CID 174547200
2-butan-2-ylhept-6-enoic acid
CID 142563847
benzene;2-but-3-enylpropanedioic acid
CID 174917168
(2R)-2-aminohept-6-enoic acid
CID 71352792
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
(2S)-N,N,2-trimethylhept-6-enamide
CID 89146514
12-propan-2-yltricosa-1,22-diene
CID 102161324
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
(2S)-2-ethenylhex-5-enoic acid
CID 91757260

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid?
The IUPAC name of 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid (CID 91613990) is 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid.
What is the SMILES notation for 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid?
The canonical SMILES for 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid is C=CCCCC(CC(C(=O)O)C(=O)O)C(C)C=C.
What is the InChIKey of 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid?
The InChIKey is HKXLLQUNBMUXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-6-7-8-11(10(3)5-2)9-12(13(15)16)14(17)18/h4-5,10-12H,1-2,6-9H2,3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid?
2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid has a molecular weight of 254.33 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid is sourced from PubChem (CID 91613990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).