2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene

C29H51O- — CID 59271492

IUPAC2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
SMILESC[CH-]CC/C=C(\C)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H51O/c1-8-10-11-14-23(3)15-12-16-24(4)17-13-18-25(5)19-21-28-22-20-26(6)27(7)29(28)30-9-2/h8,14,22,24-26H,9-13,15-21H2,1-7H3/q-1/b23-14+
InChIKeyMSENFOJVRYVAIL-OEAKJJBVSA-N
MW415.73 g/mol
LogP9.61
Rot. Bonds16

About 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene

2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene (PubChem CID 59271492) has the molecular formula C29H51O- and a molecular weight of 415.73 g/mol. Its IUPAC name is 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
PubChem CID59271492
Molecular FormulaC29H51O-
Molecular Weight415.73 g/mol
Exact Mass415.39
IUPAC Name2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
SMILESC[CH-]CC/C=C(\C)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H51O/c1-8-10-11-14-23(3)15-12-16-24(4)17-13-18-25(5)19-21-28-22-20-26(6)27(7)29(28)30-9-2/h8,14,22,24-26H,9-13,15-21H2,1-7H3/q-1/b23-14+
InChIKeyMSENFOJVRYVAIL-OEAKJJBVSA-N
XLogP9.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-(Allyloxy)-1-methylethyl)-4-methyl-1-cyclohexene
CID 377298
(9S,11R)-9,11,14-trimethyl-1-(3-methylhexadec-2-enoxy)pentadecane
CID 162911291
Retinyl hexadecyl ether
CID 6439710
6-ethenyl-5-(2-fluorobutyl)-3-methyl-3,4-dihydro-2H-pyran
CID 89247341
6-fluoro-3,7-dimethyl-3,4,5,6-tetrahydro-2H-chromene
CID 89247366
(6S)-6-fluoro-3,7-dimethyl-3,4,5,6-tetrahydro-2H-chromene
CID 89247368
6-ethenyl-5-[(2R)-2-fluorobutyl]-3-methyl-3,4-dihydro-2H-pyran
CID 89247378
1-(1,1-Difluoroethyl)-3-[4-(6-ethyl-4-methyldec-8-en-2-yl)cyclohexa-1,3-dien-1-yl]oxy-5-(2-fluorobutan-2-yl)cyclohexa-1,3-diene
CID 91564294
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
(6S)-1-[(E,4S,7S)-8-fluoro-7-methylundec-8-en-4-yl]-6-methoxy-3-methylcyclohexa-1,3-diene
CID 131969443
3-(3-Cyclohexylpropoxy)-1,5-difluoro-6-methylcyclohexa-1,3-diene
CID 141896225
7,9-Difluoro-3-(4-methylcycloheptyl)-2,3,4,5-tetrahydrocyclohepta[b]pyran
CID 143211279

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
The IUPAC name of 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene (CID 59271492) is 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene is C[CH-]CC/C=C(\C)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC.
What is the InChIKey of 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
The InChIKey is MSENFOJVRYVAIL-OEAKJJBVSA-N. The full InChI is InChI=1S/C29H51O/c1-8-10-11-14-23(3)15-12-16-24(4)17-13-18-25(5)19-21-28-22-20-26(6)27(7)29(28)30-9-2/h8,14,22,24-26H,9-13,15-21H2,1-7H3/q-1/b23-14+.
What are the key properties of 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene?
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene has a molecular weight of 415.73 g/mol, XLogP of 9.61, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 59271492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).