3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene

C38H70O2 — CID 23404577

IUPAC3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
SMILESCCCCCCC1C=CC2(CCCCCCC2COC)C(/C=C/CCCCCCCCOC)C1CCCCCC
InChIInChI=1S/C38H70O2/c1-5-7-9-19-25-34-29-31-38(30-23-17-16-20-26-35(38)33-40-4)37(36(34)27-21-10-8-6-2)28-22-15-13-11-12-14-18-24-32-39-3/h22,28-29,31,34-37H,5-21,23-27,30,32-33H2,1-4H3/b28-22+
InChIKeyISYFJHBLKRPIQR-XAYXJRQQSA-N
MW558.98 g/mol
LogP11.88
Rot. Bonds22

About 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene

3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene (PubChem CID 23404577) has the molecular formula C38H70O2 and a molecular weight of 558.98 g/mol. Its IUPAC name is 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene.

Molecular Properties

Compound Name3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
PubChem CID23404577
Molecular FormulaC38H70O2
Molecular Weight558.98 g/mol
Exact Mass558.54
IUPAC Name3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
SMILESCCCCCCC1C=CC2(CCCCCCC2COC)C(/C=C/CCCCCCCCOC)C1CCCCCC
InChIInChI=1S/C38H70O2/c1-5-7-9-19-25-34-29-31-38(30-23-17-16-20-26-35(38)33-40-4)37(36(34)27-21-10-8-6-2)28-22-15-13-11-12-14-18-24-32-39-3/h22,28-29,31,34-37H,5-21,23-27,30,32-33H2,1-4H3/b28-22+
InChIKeyISYFJHBLKRPIQR-XAYXJRQQSA-N
XLogP11.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 511.88
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'}

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Related Compounds

2-[[(6S)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763467
2-[[(6R)-3,4-dihexyl-5-[(Z)-10-[2-(trimethylazaniumyl)ethylperoxy]dec-1-enyl]spiro[5.7]tridec-1-en-13-yl]methylperoxy]ethyl-trimethylazanium
CID 58763452
3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene
CID 59687713
(1E)-1-[[2,3-dihexyl-6-(8-methoxyoctyl)cyclohexyl]methylidene]-2-(methoxymethyl)cyclooctane
CID 158794691
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
(Z)-22-methoxydocos-9-ene
CID 139489496
1,1-dimethoxy-2-octylcyclododecane
CID 134883102
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
CID 59502130
CID 59502130
2-[(Z)-10-methoxydec-2-enyl]-3-pentyloxirane
CID 87533114
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
non-1-enylcyclopentane
CID 86065492

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene?
The IUPAC name of 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene (CID 23404577) is 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene.
What is the SMILES notation for 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene?
The canonical SMILES for 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene is CCCCCCC1C=CC2(CCCCCCC2COC)C(/C=C/CCCCCCCCOC)C1CCCCCC.
What is the InChIKey of 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene?
The InChIKey is ISYFJHBLKRPIQR-XAYXJRQQSA-N. The full InChI is InChI=1S/C38H70O2/c1-5-7-9-19-25-34-29-31-38(30-23-17-16-20-26-35(38)33-40-4)37(36(34)27-21-10-8-6-2)28-22-15-13-11-12-14-18-24-32-39-3/h22,28-29,31,34-37H,5-21,23-27,30,32-33H2,1-4H3/b28-22+.
What are the key properties of 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene?
3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene has a molecular weight of 558.98 g/mol, XLogP of 11.88, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene is sourced from PubChem (CID 23404577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).