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

C58H107NO — CID 155421286

IUPAC4-[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
SMILESC=C(CCC(CCC(=C(C)C)C(CCCCCC)CCCCCCCC)CC(=C)C(CCCCC)CCCCCCCC)CC1CCC(OC(=C)CCCN)C1C/C=C\C
InChIInChI=1S/C58H107NO/c1-11-16-21-24-26-30-35-53(34-28-19-14-4)50(9)47-52(41-43-56(48(6)7)54(36-29-23-18-13-3)37-31-27-25-22-17-12-2)40-39-49(8)46-55-42-44-58(57(55)38-20-15-5)60-51(10)33-32-45-59/h15,20,52-55,57-58H,8-14,16-19,21-47,59H2,1-7H3/b20-15-
InChIKeyQUGPVKFJWOIYTC-HKWRFOASSA-N
MW834.50 g/mol
LogP19.31
Rot. Bonds42

About 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

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 (PubChem CID 155421286) has the molecular formula C58H107NO and a molecular weight of 834.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155421286
Molecular FormulaC58H107NO
Molecular Weight834.50 g/mol
Exact Mass833.84
IUPAC Name4-[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
SMILESC=C(CCC(CCC(=C(C)C)C(CCCCCC)CCCCCCCC)CC(=C)C(CCCCC)CCCCCCCC)CC1CCC(OC(=C)CCCN)C1C/C=C\C
InChIInChI=1S/C58H107NO/c1-11-16-21-24-26-30-35-53(34-28-19-14-4)50(9)47-52(41-43-56(48(6)7)54(36-29-23-18-13-3)37-31-27-25-22-17-12-2)40-39-49(8)46-55-42-44-58(57(55)38-20-15-5)60-51(10)33-32-45-59/h15,20,52-55,57-58H,8-14,16-19,21-47,59H2,1-7H3/b20-15-
InChIKeyQUGPVKFJWOIYTC-HKWRFOASSA-N
XLogP19.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.50
LogP ≤ 519.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 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 with MolForge

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Related Compounds

4-[2-[(Z)-pent-2-enyl]-3-[2-(2-tridecylhexadecoxy)prop-2-enyl]cyclopentyl]oxypent-4-en-1-amine
CID 155421227
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
but-2-enyl 3-decylpentadecanoate
CID 74020676
18,23-dimethylidene-20-propyltetracontane
CID 164602954
4-(cyclopropylmethyl)decan-1-amine
CID 151721982
cyclopropyl 2-hexyldecanoate
CID 174570245
[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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-bromo-2-oxoethyl)heptanoate
CID 10430406
14-ethyl-11-methylideneoctacosane
CID 142291477
3-methylidene-6-propyldodecane
CID 155645472
9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane
CID 171825332
cyclohexyl 3-dodecylheptadecanoate
CID 23148804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CCC(CCC(=C(C)C)C(CCCCCC)CCCCCCCC)CC(=C)C(CCCCC)CCCCCCCC)CC1CCC(OC(=C)CCCN)C1C/C=C\C.
What is the InChIKey of 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?
The InChIKey is QUGPVKFJWOIYTC-HKWRFOASSA-N. The full InChI is InChI=1S/C58H107NO/c1-11-16-21-24-26-30-35-53(34-28-19-14-4)50(9)47-52(41-43-56(48(6)7)54(36-29-23-18-13-3)37-31-27-25-22-17-12-2)40-39-49(8)46-55-42-44-58(57(55)38-20-15-5)60-51(10)33-32-45-59/h15,20,52-55,57-58H,8-14,16-19,21-47,59H2,1-7H3/b20-15-.
What are the key properties of 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?
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 has a molecular weight of 834.50 g/mol, XLogP of 19.31, 42 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155421286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).