cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane

C27H44O2 — CID 143190708

IUPACcyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane
SMILESC=CCCCCCCCCCOC1(C(=O)C2=CCC=CC=C2)CCCCC1.CC
InChIInChI=1S/C25H38O2.C2H6/c1-2-3-4-5-6-7-8-11-17-22-27-25(20-15-12-16-21-25)24(26)23-18-13-9-10-14-19-23;1-2/h2,9-10,13,18-19H,1,3-8,11-12,14-17,20-22H2;1-2H3
InChIKeyBAAYFPCPTCBKOZ-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.05
Rot. Bonds13

About cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane

cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane (PubChem CID 143190708) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane.

Molecular Properties

Compound Namecyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane
PubChem CID143190708
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Namecyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane
SMILESC=CCCCCCCCCCOC1(C(=O)C2=CCC=CC=C2)CCCCC1.CC
InChIInChI=1S/C25H38O2.C2H6/c1-2-3-4-5-6-7-8-11-17-22-27-25(20-15-12-16-21-25)24(26)23-18-13-9-10-14-19-23;1-2/h2,9-10,13,18-19H,1,3-8,11-12,14-17,20-22H2;1-2H3
InChIKeyBAAYFPCPTCBKOZ-UHFFFAOYSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.05
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'}

Analyze cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane with MolForge

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Related Compounds

[2,6,10,14,19,23-Hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate
CID 162907499
Daldinin A4
CID 163184243
Daldinin A3
CID 163184244
1-(Cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106656112
4-Ethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]octan-2-one
CID 89587342
1-[(2,6-Dimethylcyclohexa-2,5-dien-1-yl)methoxy]-4-ethyloctan-2-one
CID 89587629
4-Ethyl-1-[(2-methylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
CID 89587665
2-[2-(2-Methoxypropanoyl)undec-1-enyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 121285151
5-Cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one
CID 143024753
Cyclohepta-1,4,6-trien-1-yl-(1-hydroxycyclohexyl)methanone;ethane
CID 145302729
2-Cyclohexyl-7-methoxycyclohepta-2,4,6-trien-1-one
CID 146178968
4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde
CID 146491778

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane?
The IUPAC name of cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane (CID 143190708) is cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane.
What is the SMILES notation for cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane?
The canonical SMILES for cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane is C=CCCCCCCCCCOC1(C(=O)C2=CCC=CC=C2)CCCCC1.CC.
What is the InChIKey of cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane?
The InChIKey is BAAYFPCPTCBKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2.C2H6/c1-2-3-4-5-6-7-8-11-17-22-27-25(20-15-12-16-21-25)24(26)23-18-13-9-10-14-19-23;1-2/h2,9-10,13,18-19H,1,3-8,11-12,14-17,20-22H2;1-2H3.
What are the key properties of cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane?
cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane has a molecular weight of 400.65 g/mol, XLogP of 8.05, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane is sourced from PubChem (CID 143190708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).