hexadec-4-ene-6,7-dione

C16H28O2 — CID 3416010

IUPAChexadec-4-ene-6,7-dione
SMILESCCCC=CC(=O)C(=O)CCCCCCCCC
InChIInChI=1S/C16H28O2/c1-3-5-7-8-9-10-12-14-16(18)15(17)13-11-6-4-2/h11,13H,3-10,12,14H2,1-2H3
InChIKeyKFNIYZPVOIHRDI-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.62
Rot. Bonds12

About hexadec-4-ene-6,7-dione

hexadec-4-ene-6,7-dione (PubChem CID 3416010) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is hexadec-4-ene-6,7-dione.

Molecular Properties

Compound Namehexadec-4-ene-6,7-dione
PubChem CID3416010
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namehexadec-4-ene-6,7-dione
SMILESCCCC=CC(=O)C(=O)CCCCCCCCC
InChIInChI=1S/C16H28O2/c1-3-5-7-8-9-10-12-14-16(18)15(17)13-11-6-4-2/h11,13H,3-10,12,14H2,1-2H3
InChIKeyKFNIYZPVOIHRDI-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9,10-dioxooctadecyl hex-2-enoate
CID 71338103
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
2-oxododec-3-enoic acid
CID 150255849
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
undec-2-enoic acid
CID 519180
non-1-ene-3,4-dione
CID 57016936
iron(3+);(Z)-octadec-9-enoate
CID 22297787
icosa-2,11-dienoic acid
CID 54537818

Frequently Asked Questions

What is the IUPAC name of hexadec-4-ene-6,7-dione?
The IUPAC name of hexadec-4-ene-6,7-dione (CID 3416010) is hexadec-4-ene-6,7-dione.
What is the SMILES notation for hexadec-4-ene-6,7-dione?
The canonical SMILES for hexadec-4-ene-6,7-dione is CCCC=CC(=O)C(=O)CCCCCCCCC.
What is the InChIKey of hexadec-4-ene-6,7-dione?
The InChIKey is KFNIYZPVOIHRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-7-8-9-10-12-14-16(18)15(17)13-11-6-4-2/h11,13H,3-10,12,14H2,1-2H3.
What are the key properties of hexadec-4-ene-6,7-dione?
hexadec-4-ene-6,7-dione has a molecular weight of 252.40 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-4-ene-6,7-dione is sourced from PubChem (CID 3416010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).