(4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one

C20H36O2 — CID 45029053

IUPAC(4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCCCCCCCCCC1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-20(21)22-19/h11,14,19H,2-10,12-13,15-18H2,1H3/b14-11-
InChIKeyPINKDURQNFIHAV-KAMYIIQDSA-N
MW308.51 g/mol
LogP6.34
Rot. Bonds11

About (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one

(4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 45029053) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID45029053
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one
SMILESCCCCCCCCCCCCC1C/C=C\CCCC(=O)O1
InChIInChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-20(21)22-19/h11,14,19H,2-10,12-13,15-18H2,1H3/b14-11-
InChIKeyPINKDURQNFIHAV-KAMYIIQDSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one (CID 45029053) is (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one is CCCCCCCCCCCCC1C/C=C\CCCC(=O)O1.
What is the InChIKey of (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is PINKDURQNFIHAV-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18-20(21)22-19/h11,14,19H,2-10,12-13,15-18H2,1H3/b14-11-.
What are the key properties of (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one?
(4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 308.51 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-dodecyl-3,6,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 45029053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).