2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione

C22H34O3 — CID 162806820

IUPAC2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione
SMILESCC=CC=CCCCCCCCCCCC(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)22-20(24)17-15-18-21(22)25/h2-5,23H,6-18H2,1H3
InChIKeyBFISQQZEVSSNAL-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.15
Rot. Bonds12

About 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione

2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione (PubChem CID 162806820) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione
PubChem CID162806820
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione
SMILESCC=CC=CCCCCCCCCCCC(O)=C1C(=O)CCCC1=O
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)22-20(24)17-15-18-21(22)25/h2-5,23H,6-18H2,1H3
InChIKeyBFISQQZEVSSNAL-UHFFFAOYSA-N
XLogP6.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trideca-9,11-dienoic acid
CID 56613919
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
(11E)-trideca-9,11-dien-2-one
CID 161147257
(5E,7E)-nona-5,7-dienoic acid
CID 5312593
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
CID 135921841
(8E,10E)-dodeca-1,8,10-trien-3-one
CID 11769109
3-[(4E,6E)-octa-4,6-dienyl]cyclohex-2-en-1-one
CID 102457459
(10E,12E)-hexadeca-10,12,14-trien-1-ol
CID 134532994
dodeca-7,9-dienoic acid
CID 78383934
11-chloroundeca-2,4-diene
CID 168861619
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione (CID 162806820) is 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione is CC=CC=CCCCCCCCCCCC(O)=C1C(=O)CCCC1=O.
What is the InChIKey of 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione?
The InChIKey is BFISQQZEVSSNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)22-20(24)17-15-18-21(22)25/h2-5,23H,6-18H2,1H3.
What are the key properties of 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione?
2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione has a molecular weight of 346.51 g/mol, XLogP of 6.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 162806820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).