11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene

C54H96 — CID 90769937

IUPAC11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene
SMILESCCCC=CCCC(C=CCCCCCC)(C(=CCCC=CCCCC)CC=CCCCCC)C(C=CCCCCC)(CC=CCCCC)CCCCC
InChIInChI=1S/C54H96/c1-8-15-22-28-31-33-39-46-52(45-38-32-29-23-16-9-2)54(50-43-36-27-20-13-6,51-44-37-30-24-17-10-3)53(47-40-21-14-7,48-41-34-25-18-11-4)49-42-35-26-19-12-5/h27-28,31-32,34,36,38,41-42,44,46,49,51H,8-26,29-30,33,35,37,39-40,43,45,47-48,50H2,1-7H3
InChIKeyUSZUIXXJUHXQNE-UHFFFAOYSA-N
MW745.36 g/mol
LogP19.46
Rot. Bonds39

About 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene

11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene (PubChem CID 90769937) has the molecular formula C54H96 and a molecular weight of 745.36 g/mol. Its IUPAC name is 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene.

Molecular Properties

Compound Name11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene
PubChem CID90769937
Molecular FormulaC54H96
Molecular Weight745.36 g/mol
Exact Mass744.75
IUPAC Name11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene
SMILESCCCC=CCCC(C=CCCCCCC)(C(=CCCC=CCCCC)CC=CCCCCC)C(C=CCCCCC)(CC=CCCCC)CCCCC
InChIInChI=1S/C54H96/c1-8-15-22-28-31-33-39-46-52(45-38-32-29-23-16-9-2)54(50-43-36-27-20-13-6,51-44-37-30-24-17-10-3)53(47-40-21-14-7,48-41-34-25-18-11-4)49-42-35-26-19-12-5/h27-28,31-32,34,36,38,41-42,44,46,49,51H,8-26,29-30,33,35,37,39-40,43,45,47-48,50H2,1-7H3
InChIKeyUSZUIXXJUHXQNE-UHFFFAOYSA-N
XLogP19.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.36
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene with MolForge

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Launch Full Analysis

Related Compounds

Beta-Carotene
CID 5280489
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
Axerophthene
CID 5287722
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
all-trans-alpha-Carotene
CID 4369188
Beta-Zeacarotene
CID 5280790
Delta-Carotene
CID 6384254

Frequently Asked Questions

What is the IUPAC name of 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene?
The IUPAC name of 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene (CID 90769937) is 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene.
What is the SMILES notation for 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene?
The canonical SMILES for 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene is CCCC=CCCC(C=CCCCCCC)(C(=CCCC=CCCCC)CC=CCCCCC)C(C=CCCCCC)(CC=CCCCC)CCCCC.
What is the InChIKey of 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene?
The InChIKey is USZUIXXJUHXQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H96/c1-8-15-22-28-31-33-39-46-52(45-38-32-29-23-16-9-2)54(50-43-36-27-20-13-6,51-44-37-30-24-17-10-3)53(47-40-21-14-7,48-41-34-25-18-11-4)49-42-35-26-19-12-5/h27-28,31-32,34,36,38,41-42,44,46,49,51H,8-26,29-30,33,35,37,39-40,43,45,47-48,50H2,1-7H3.
What are the key properties of 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene?
11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene has a molecular weight of 745.36 g/mol, XLogP of 19.46, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hept-3-enyl-10-oct-2-enyl-11-(8-pentylpentadeca-5,9-dien-8-yl)nonadeca-5,9,12-triene is sourced from PubChem (CID 90769937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).