4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine

C47H89NO2 — CID 155421227

IUPAC4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine
SMILESC=C(CC1CCC(OC(=C)CCCN)C1C/C=C\CC)OCC(CCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C47H89NO2/c1-6-9-12-14-16-18-20-22-24-26-28-31-35-44(34-30-27-25-23-21-19-17-15-13-10-7-2)41-49-43(5)40-45-37-38-47(46(45)36-29-11-8-3)50-42(4)33-32-39-48/h11,29,44-47H,4-10,12-28,30-41,48H2,1-3H3/b29-11-
InChIKeyJYWCIJIWWHUJBR-KYMQWJLESA-N
MW700.23 g/mol
LogP15.34
Rot. Bonds38

About 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine

4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine (PubChem CID 155421227) has the molecular formula C47H89NO2 and a molecular weight of 700.23 g/mol. Its IUPAC name is 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine.

Molecular Properties

Compound Name4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine
PubChem CID155421227
Molecular FormulaC47H89NO2
Molecular Weight700.23 g/mol
Exact Mass699.69
IUPAC Name4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine
SMILESC=C(CC1CCC(OC(=C)CCCN)C1C/C=C\CC)OCC(CCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C47H89NO2/c1-6-9-12-14-16-18-20-22-24-26-28-31-35-44(34-30-27-25-23-21-19-17-15-13-10-7-2)41-49-43(5)40-45-37-38-47(46(45)36-29-11-8-3)50-42(4)33-32-39-48/h11,29,44-47H,4-10,12-28,30-41,48H2,1-3H3/b29-11-
InChIKeyJYWCIJIWWHUJBR-KYMQWJLESA-N
XLogP15.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.23
LogP ≤ 515.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(Z)-but-2-enyl]-3-[9-hexyl-2-methylidene-5-(2-methylidene-3-pentylundecyl)-8-propan-2-ylideneheptadecyl]cyclopentyl]oxypent-4-en-1-amine
CID 155421286
1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 166495383
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
[3-[2-[(11Z,14Z)-2-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyicosa-11,14-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,4-dimethylpiperidine-4-carboxylate
CID 166495584
[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
CID 155421264
[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
CID 166495477
[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
CID 166495409
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate
CID 166495533
3-[1-[2-decyl-11-(3-pentyloctoxy)dodec-11-enoxy]ethenyl]-1-methylpyrrolidine
CID 155264235
4-(cyclopropylmethyl)decan-1-amine
CID 151721982
2-octyldodecyl hydrogen carbonate
CID 89413986
[2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 167213930

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine?
The IUPAC name of 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine (CID 155421227) is 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine.
What is the SMILES notation for 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine?
The canonical SMILES for 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine is C=C(CC1CCC(OC(=C)CCCN)C1C/C=C\CC)OCC(CCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine?
The InChIKey is JYWCIJIWWHUJBR-KYMQWJLESA-N. The full InChI is InChI=1S/C47H89NO2/c1-6-9-12-14-16-18-20-22-24-26-28-31-35-44(34-30-27-25-23-21-19-17-15-13-10-7-2)41-49-43(5)40-45-37-38-47(46(45)36-29-11-8-3)50-42(4)33-32-39-48/h11,29,44-47H,4-10,12-28,30-41,48H2,1-3H3/b29-11-.
What are the key properties of 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine?
4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine has a molecular weight of 700.23 g/mol, XLogP of 15.34, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine is sourced from PubChem (CID 155421227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).