2-[(Z)-heptadec-10-enyl]propanedioic acid

C20H36O4 — CID 174772234

IUPAC2-[(Z)-heptadec-10-enyl]propanedioic acid
SMILESCCCCCC/C=C\CCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(21)22)20(23)24/h7-8,18H,2-6,9-17H2,1H3,(H,21,22)(H,23,24)/b8-7-
InChIKeyDTBSACDOWNEJAW-FPLPWBNLSA-N
MW340.50 g/mol
LogP5.81
Rot. Bonds17

About 2-[(Z)-heptadec-10-enyl]propanedioic acid

2-[(Z)-heptadec-10-enyl]propanedioic acid (PubChem CID 174772234) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-[(Z)-heptadec-10-enyl]propanedioic acid.

Molecular Properties

Compound Name2-[(Z)-heptadec-10-enyl]propanedioic acid
PubChem CID174772234
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name2-[(Z)-heptadec-10-enyl]propanedioic acid
SMILESCCCCCC/C=C\CCCCCCCCCC(C(=O)O)C(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(21)22)20(23)24/h7-8,18H,2-6,9-17H2,1H3,(H,21,22)(H,23,24)/b8-7-
InChIKeyDTBSACDOWNEJAW-FPLPWBNLSA-N
XLogP5.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.81
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-hexadec-7-enylpropanedioic acid
CID 173063889
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-[(Z)-heptadec-10-enyl]propanedioic acid?
The IUPAC name of 2-[(Z)-heptadec-10-enyl]propanedioic acid (CID 174772234) is 2-[(Z)-heptadec-10-enyl]propanedioic acid.
What is the SMILES notation for 2-[(Z)-heptadec-10-enyl]propanedioic acid?
The canonical SMILES for 2-[(Z)-heptadec-10-enyl]propanedioic acid is CCCCCC/C=C\CCCCCCCCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(Z)-heptadec-10-enyl]propanedioic acid?
The InChIKey is DTBSACDOWNEJAW-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(21)22)20(23)24/h7-8,18H,2-6,9-17H2,1H3,(H,21,22)(H,23,24)/b8-7-.
What are the key properties of 2-[(Z)-heptadec-10-enyl]propanedioic acid?
2-[(Z)-heptadec-10-enyl]propanedioic acid has a molecular weight of 340.50 g/mol, XLogP of 5.81, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-10-enyl]propanedioic acid is sourced from PubChem (CID 174772234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).