8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene

C39H72 — CID 123630915

IUPAC8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene
SMILESCCC=CCC(C)CC(C(=CC(C)C)C(C)C(C)C(C)CCCC(C)C)C(C)(CCC#CC(C)C)CCCC
InChIInChI=1S/C39H72/c1-14-16-18-24-33(9)29-38(39(13,26-17-15-2)27-20-19-22-30(3)4)37(28-32(7)8)36(12)35(11)34(10)25-21-23-31(5)6/h16,18,28,30-36,38H,14-15,17,20-21,23-27,29H2,1-13H3
InChIKeyCOYJGXIQMULYJY-UHFFFAOYSA-N
MW541.01 g/mol
LogP12.94
Rot. Bonds20

About 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene

8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene (PubChem CID 123630915) has the molecular formula C39H72 and a molecular weight of 541.01 g/mol. Its IUPAC name is 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene.

Molecular Properties

Compound Name8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene
PubChem CID123630915
Molecular FormulaC39H72
Molecular Weight541.01 g/mol
Exact Mass540.56
IUPAC Name8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene
SMILESCCC=CCC(C)CC(C(=CC(C)C)C(C)C(C)C(C)CCCC(C)C)C(C)(CCC#CC(C)C)CCCC
InChIInChI=1S/C39H72/c1-14-16-18-24-33(9)29-38(39(13,26-17-15-2)27-20-19-22-30(3)4)37(28-32(7)8)36(12)35(11)34(10)25-21-23-31(5)6/h16,18,28,30-36,38H,14-15,17,20-21,23-27,29H2,1-13H3
InChIKeyCOYJGXIQMULYJY-UHFFFAOYSA-N
XLogP12.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.01
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene with MolForge

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Related Compounds

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(6'S)-beta,epsilon-carotene
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Botryococcene
CID 10885141
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15,15' Didehydro-beta-carotene
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Frequently Asked Questions

What is the IUPAC name of 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene?
The IUPAC name of 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene (CID 123630915) is 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene.
What is the SMILES notation for 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene?
The canonical SMILES for 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene is CCC=CCC(C)CC(C(=CC(C)C)C(C)C(C)C(C)CCCC(C)C)C(C)(CCC#CC(C)C)CCCC.
What is the InChIKey of 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene?
The InChIKey is COYJGXIQMULYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72/c1-14-16-18-24-33(9)29-38(39(13,26-17-15-2)27-20-19-22-30(3)4)37(28-32(7)8)36(12)35(11)34(10)25-21-23-31(5)6/h16,18,28,30-36,38H,14-15,17,20-21,23-27,29H2,1-13H3.
What are the key properties of 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene?
8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene has a molecular weight of 541.01 g/mol, XLogP of 12.94, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5,10-dimethylundec-8-yn-5-yl)-6,10,11,12,16-pentamethyl-9-(2-methylpropylidene)heptadec-3-ene is sourced from PubChem (CID 123630915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).