2-hexadec-7-enylpropanedioic acid

C19H34O4 — CID 173063889

IUPAC2-hexadec-7-enylpropanedioic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h9-10,17H,2-8,11-16H2,1H3,(H,20,21)(H,22,23)
InChIKeyURAHZJCHTAIUPT-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.42
Rot. Bonds16

About 2-hexadec-7-enylpropanedioic acid

2-hexadec-7-enylpropanedioic acid (PubChem CID 173063889) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-hexadec-7-enylpropanedioic acid.

Molecular Properties

Compound Name2-hexadec-7-enylpropanedioic acid
PubChem CID173063889
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-hexadec-7-enylpropanedioic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h9-10,17H,2-8,11-16H2,1H3,(H,20,21)(H,22,23)
InChIKeyURAHZJCHTAIUPT-UHFFFAOYSA-N
XLogP5.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.42
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-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738
2-octylpropanedioic acid
CID 12972
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
2-[(E)-nonadec-2-enyl]propanedioic acid
CID 156873698

Frequently Asked Questions

What is the IUPAC name of 2-hexadec-7-enylpropanedioic acid?
The IUPAC name of 2-hexadec-7-enylpropanedioic acid (CID 173063889) is 2-hexadec-7-enylpropanedioic acid.
What is the SMILES notation for 2-hexadec-7-enylpropanedioic acid?
The canonical SMILES for 2-hexadec-7-enylpropanedioic acid is CCCCCCCCC=CCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-hexadec-7-enylpropanedioic acid?
The InChIKey is URAHZJCHTAIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h9-10,17H,2-8,11-16H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-hexadec-7-enylpropanedioic acid?
2-hexadec-7-enylpropanedioic acid has a molecular weight of 326.48 g/mol, XLogP of 5.42, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-7-enylpropanedioic acid is sourced from PubChem (CID 173063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).