[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid

C38H69NO2 — CID 138524490

IUPAC[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)O
InChIInChI=1S/C38H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-38(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,39H,3-10,15-16,21-36H2,1-2H3,(H,40,41)/b13-11-,14-12-,19-17-,20-18-
InChIKeyIDAHQYKPKJNUCT-MAZCIEHSSA-N
MW571.98 g/mol
LogP13.03
Rot. Bonds31

About [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid

[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid (PubChem CID 138524490) has the molecular formula C38H69NO2 and a molecular weight of 571.98 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
PubChem CID138524490
Molecular FormulaC38H69NO2
Molecular Weight571.98 g/mol
Exact Mass571.53
IUPAC Name[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)O
InChIInChI=1S/C38H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-38(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,39H,3-10,15-16,21-36H2,1-2H3,(H,40,41)/b13-11-,14-12-,19-17-,20-18-
InChIKeyIDAHQYKPKJNUCT-MAZCIEHSSA-N
XLogP13.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 513.03
H-Bond Donors ≤ 52
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

tetracosan-7-ylcarbamic acid
CID 174971308
1-hydroxyheptadec-8-enylcarbamic acid
CID 154491976
3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
CID 166762826
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
3-[[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamoylamino]propanoic acid
CID 174259171
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
2-methyldocosa-7,10,13,16-tetraenoic acid
CID 173392719
(9Z,12Z)-2-(hydroxymethyl)octadeca-9,12-dienoic acid
CID 139897007
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoic acid
CID 23175818
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-[ethyl(methyl)amino]ethyl N-heptatriaconta-6,9,28,31-tetraen-19-ylcarbamate
CID 123359769

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
The IUPAC name of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid (CID 138524490) is [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)O.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
The InChIKey is IDAHQYKPKJNUCT-MAZCIEHSSA-N. The full InChI is InChI=1S/C38H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39-38(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,39H,3-10,15-16,21-36H2,1-2H3,(H,40,41)/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid?
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid has a molecular weight of 571.98 g/mol, XLogP of 13.03, 31 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]carbamic acid is sourced from PubChem (CID 138524490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).