9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane

C49H98 — CID 171825332

IUPAC9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane
SMILESC=C(CC)CCC(CCC(=C)CCCCCCCC)CC(=C)CCCCCCCCCCCCCCCC.CC.CCCCCCCCC
InChIInChI=1S/C38H72.C9H20.C2H6/c1-7-10-12-14-16-17-18-19-20-21-22-23-25-27-29-37(6)34-38(32-30-35(4)9-3)33-31-36(5)28-26-24-15-13-11-8-2;1-3-5-7-9-8-6-4-2;1-2/h38H,4-34H2,1-3H3;3-9H2,1-2H3;1-2H3
InChIKeyJSMGIPQTIIYTFK-UHFFFAOYSA-N
MW687.32 g/mol
LogP19.04
Rot. Bonds37

About 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane

9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane (PubChem CID 171825332) has the molecular formula C49H98 and a molecular weight of 687.32 g/mol. Its IUPAC name is 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane.

Molecular Properties

Compound Name9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane
PubChem CID171825332
Molecular FormulaC49H98
Molecular Weight687.32 g/mol
Exact Mass686.77
IUPAC Name9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane
SMILESC=C(CC)CCC(CCC(=C)CCCCCCCC)CC(=C)CCCCCCCCCCCCCCCC.CC.CCCCCCCCC
InChIInChI=1S/C38H72.C9H20.C2H6/c1-7-10-12-14-16-17-18-19-20-21-22-23-25-27-29-37(6)34-38(32-30-35(4)9-3)33-31-36(5)28-26-24-15-13-11-8-2;1-3-5-7-9-8-6-4-2;1-2/h38H,4-34H2,1-3H3;3-9H2,1-2H3;1-2H3
InChIKeyJSMGIPQTIIYTFK-UHFFFAOYSA-N
XLogP19.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.32
LogP ≤ 519.04
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'}

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Related Compounds

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3,8,15,20-tetramethylidenedocosane
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6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
2-methyl-5-methylideneundecane
CID 54320712
11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
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CID 174477367

Frequently Asked Questions

What is the IUPAC name of 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane?
The IUPAC name of 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane (CID 171825332) is 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane.
What is the SMILES notation for 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane?
The canonical SMILES for 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane is C=C(CC)CCC(CCC(=C)CCCCCCCC)CC(=C)CCCCCCCCCCCCCCCC.CC.CCCCCCCCC.
What is the InChIKey of 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane?
The InChIKey is JSMGIPQTIIYTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72.C9H20.C2H6/c1-7-10-12-14-16-17-18-19-20-21-22-23-25-27-29-37(6)34-38(32-30-35(4)9-3)33-31-36(5)28-26-24-15-13-11-8-2;1-3-5-7-9-8-6-4-2;1-2/h38H,4-34H2,1-3H3;3-9H2,1-2H3;1-2H3.
What are the key properties of 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane?
9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane has a molecular weight of 687.32 g/mol, XLogP of 19.04, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane is sourced from PubChem (CID 171825332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).