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

C29H52O — CID 59271493

IUPAC2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H52O/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/h14,22,24-26H,8-13,15-21H2,1-7H3/b23-14+
InChIKeyGTRMFOLIZUHSPX-OEAKJJBVSA-N
MW416.73 g/mol
LogP9.79
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 59271493) has the molecular formula C29H52O and a molecular weight of 416.73 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 CID59271493
Molecular FormulaC29H52O
Molecular Weight416.73 g/mol
Exact Mass416.40
IUPAC Name2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
SMILESCCCC/C=C(\C)CCCC(C)CCCC(C)CCC1=CCC(C)C(C)=C1OCC
InChIInChI=1S/C29H52O/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/h14,22,24-26H,8-13,15-21H2,1-7H3/b23-14+
InChIKeyGTRMFOLIZUHSPX-OEAKJJBVSA-N
XLogP9.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
CID 59271515
1,2,3-trimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]benzene
CID 143728403
[2,3-dimethyl-6-[(E)-3,7,11-trimethylhexadec-11-enyl]phenyl]phosphane
CID 129151737
3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 70895499
(2S,3R,4S,5R)-2-(5,9,13-trimethyltetradec-4-enoxy)oxane-3,4,5-triol
CID 70872745
7,11-dimethyltridec-6-ene
CID 91025564
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(E)-6,10-dimethylpentadec-5-en-2-ol
CID 129151744
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585
(4R)-1-methyl-4-[(5Z,10S,14S,18S)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohexene
CID 162876231
1-methyl-4-[(5E)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohexene
CID 101380860

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 59271493) 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 CCCC/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 GTRMFOLIZUHSPX-OEAKJJBVSA-N. The full InChI is InChI=1S/C29H52O/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/h14,22,24-26H,8-13,15-21H2,1-7H3/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 416.73 g/mol, XLogP of 9.79, 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 59271493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).