(Z)-heptacos-18-ene-2,4-dione

C27H50O2 — CID 15463584

IUPAC(Z)-heptacos-18-ene-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)CC(C)=O
InChIInChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)25-26(2)28/h10-11H,3-9,12-25H2,1-2H3/b11-10-
InChIKeyJOPYJNRQQOWTHX-KHPPLWFESA-N
MW406.70 g/mol
LogP8.91
Rot. Bonds23

About (Z)-heptacos-18-ene-2,4-dione

(Z)-heptacos-18-ene-2,4-dione (PubChem CID 15463584) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is (Z)-heptacos-18-ene-2,4-dione.

Molecular Properties

Compound Name(Z)-heptacos-18-ene-2,4-dione
PubChem CID15463584
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name(Z)-heptacos-18-ene-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)CC(C)=O
InChIInChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)25-26(2)28/h10-11H,3-9,12-25H2,1-2H3/b11-10-
InChIKeyJOPYJNRQQOWTHX-KHPPLWFESA-N
XLogP8.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.91
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-heptacos-18-ene-2,4-dione?
The IUPAC name of (Z)-heptacos-18-ene-2,4-dione (CID 15463584) is (Z)-heptacos-18-ene-2,4-dione.
What is the SMILES notation for (Z)-heptacos-18-ene-2,4-dione?
The canonical SMILES for (Z)-heptacos-18-ene-2,4-dione is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)CC(C)=O.
What is the InChIKey of (Z)-heptacos-18-ene-2,4-dione?
The InChIKey is JOPYJNRQQOWTHX-KHPPLWFESA-N. The full InChI is InChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)25-26(2)28/h10-11H,3-9,12-25H2,1-2H3/b11-10-.
What are the key properties of (Z)-heptacos-18-ene-2,4-dione?
(Z)-heptacos-18-ene-2,4-dione has a molecular weight of 406.70 g/mol, XLogP of 8.91, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-heptacos-18-ene-2,4-dione is sourced from PubChem (CID 15463584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).