5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene

C36H58O — CID 141102231

IUPAC5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1(CCCCCCCCC)C=CC(OC2=CCC(CC=C)(CCCCCCCCC)C=C2)=CC1
InChIInChI=1S/C36H58O/c1-5-9-11-13-15-17-19-27-35(25-7-3)29-21-33(22-30-35)37-34-23-31-36(26-8-4,32-24-34)28-20-18-16-14-12-10-6-2/h7-8,21-24,29,31H,3-6,9-20,25-28,30,32H2,1-2H3
InChIKeySYTRCWZGIVLJAX-UHFFFAOYSA-N
MW506.86 g/mol
LogP12.10
Rot. Bonds22

About 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene

5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene (PubChem CID 141102231) has the molecular formula C36H58O and a molecular weight of 506.86 g/mol. Its IUPAC name is 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene
PubChem CID141102231
Molecular FormulaC36H58O
Molecular Weight506.86 g/mol
Exact Mass506.45
IUPAC Name5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene
SMILESC=CCC1(CCCCCCCCC)C=CC(OC2=CCC(CC=C)(CCCCCCCCC)C=C2)=CC1
InChIInChI=1S/C36H58O/c1-5-9-11-13-15-17-19-27-35(25-7-3)29-21-33(22-30-35)37-34-23-31-36(26-8-4,32-24-34)28-20-18-16-14-12-10-6-2/h7-8,21-24,29,31H,3-6,9-20,25-28,30,32H2,1-2H3
InChIKeySYTRCWZGIVLJAX-UHFFFAOYSA-N
XLogP12.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 512.10
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'}

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Related Compounds

5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
2-[2-ethylhexoxy(2-ethylhexyl)phosphoryl]oxy-5,5-di(nonyl)cyclohexa-1,3-diene
CID 175809540
1-octyl-1-prop-2-enylcyclopropane
CID 134979265
2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid
CID 172842425
5-(2-decoxyethenyl)-2-ethoxy-5-methylcyclohexa-1,3-diene
CID 139905552
5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
5-bromo-2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)oxy-5-methylcyclohexa-1,3-diene
CID 174376468
2,5-dibutyl-5-ethenylcyclohexa-1,3-diene
CID 141421761
[(2S)-2-hexyl-2-prop-2-enylcyclopropyl]methanol
CID 102316504
3-methyl-1-pentylcyclopent-3-en-1-ol
CID 139771614
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767

Frequently Asked Questions

What is the IUPAC name of 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene?
The IUPAC name of 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene (CID 141102231) is 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene.
What is the SMILES notation for 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene?
The canonical SMILES for 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene is C=CCC1(CCCCCCCCC)C=CC(OC2=CCC(CC=C)(CCCCCCCCC)C=C2)=CC1.
What is the InChIKey of 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene?
The InChIKey is SYTRCWZGIVLJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O/c1-5-9-11-13-15-17-19-27-35(25-7-3)29-21-33(22-30-35)37-34-23-31-36(26-8-4,32-24-34)28-20-18-16-14-12-10-6-2/h7-8,21-24,29,31H,3-6,9-20,25-28,30,32H2,1-2H3.
What are the key properties of 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene?
5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene has a molecular weight of 506.86 g/mol, XLogP of 12.10, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-(4-nonyl-4-prop-2-enylcyclohexa-1,5-dien-1-yl)oxy-5-prop-2-enylcyclohexa-1,3-diene is sourced from PubChem (CID 141102231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).