3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene

C43H74N2O2 — CID 59687713

IUPAC3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene
SMILESCCCCCCCCCCC1C=CC2(CCCCCCCCC2N=C=O)C(/C=C\CCCCCCCCCN=C=O)C1CCCCC
InChIInChI=1S/C43H74N2O2/c1-3-5-7-8-9-13-18-24-29-39-33-35-43(34-27-21-16-15-20-26-32-42(43)45-38-47)41(40(39)30-23-6-4-2)31-25-19-14-11-10-12-17-22-28-36-44-37-46/h25,31,33,35,39-42H,3-24,26-30,32,34,36H2,1-2H3/b31-25-
InChIKeyPITANVBXUPJNBO-GDWJVWIDSA-N
MW651.08 g/mol
LogP13.35
Rot. Bonds25

About 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene

3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene (PubChem CID 59687713) has the molecular formula C43H74N2O2 and a molecular weight of 651.08 g/mol. Its IUPAC name is 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene.

Molecular Properties

Compound Name3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene
PubChem CID59687713
Molecular FormulaC43H74N2O2
Molecular Weight651.08 g/mol
Exact Mass650.58
IUPAC Name3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene
SMILESCCCCCCCCCCC1C=CC2(CCCCCCCCC2N=C=O)C(/C=C\CCCCCCCCCN=C=O)C1CCCCC
InChIInChI=1S/C43H74N2O2/c1-3-5-7-8-9-13-18-24-29-39-33-35-43(34-27-21-16-15-20-26-32-42(43)45-38-47)41(40(39)30-23-6-4-2)31-25-19-14-11-10-12-17-22-28-36-44-37-46/h25,31,33,35,39-42H,3-24,26-30,32,34,36H2,1-2H3/b31-25-
InChIKeyPITANVBXUPJNBO-GDWJVWIDSA-N
XLogP13.35
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.08
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dihexyl-5-[(E)-10-methoxydec-1-enyl]-13-(methoxymethyl)spiro[5.7]tridec-1-ene
CID 23404577
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
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
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
CID 98048681
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
1-(9-isocyanatononyl)-1-pentylcyclohexane
CID 21257289
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
1-isocyanatodotriacontane
CID 87857577
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406

Frequently Asked Questions

What is the IUPAC name of 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene?
The IUPAC name of 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene (CID 59687713) is 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene.
What is the SMILES notation for 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene?
The canonical SMILES for 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene is CCCCCCCCCCC1C=CC2(CCCCCCCCC2N=C=O)C(/C=C\CCCCCCCCCN=C=O)C1CCCCC.
What is the InChIKey of 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene?
The InChIKey is PITANVBXUPJNBO-GDWJVWIDSA-N. The full InChI is InChI=1S/C43H74N2O2/c1-3-5-7-8-9-13-18-24-29-39-33-35-43(34-27-21-16-15-20-26-32-42(43)45-38-47)41(40(39)30-23-6-4-2)31-25-19-14-11-10-12-17-22-28-36-44-37-46/h25,31,33,35,39-42H,3-24,26-30,32,34,36H2,1-2H3/b31-25-.
What are the key properties of 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene?
3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene has a molecular weight of 651.08 g/mol, XLogP of 13.35, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-15-isocyanato-5-[(Z)-11-isocyanatoundec-1-enyl]-4-pentylspiro[5.9]pentadec-1-ene is sourced from PubChem (CID 59687713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).