18,23-dimethylidene-20-propyltetracontane

C45H88 — CID 164602954

IUPAC18,23-dimethylidene-20-propyltetracontane
SMILESC=C(CCCCCCCCCCCCCCCCC)CCC(CCC)CC(=C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(4)40-41-45(37-8-3)42-44(5)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h45H,4-42H2,1-3H3
InChIKeyYDBGWLNHJBEHMS-UHFFFAOYSA-N
MW629.20 g/mol
LogP17.21
Rot. Bonds39

About 18,23-dimethylidene-20-propyltetracontane

18,23-dimethylidene-20-propyltetracontane (PubChem CID 164602954) has the molecular formula C45H88 and a molecular weight of 629.20 g/mol. Its IUPAC name is 18,23-dimethylidene-20-propyltetracontane.

Molecular Properties

Compound Name18,23-dimethylidene-20-propyltetracontane
PubChem CID164602954
Molecular FormulaC45H88
Molecular Weight629.20 g/mol
Exact Mass628.69
IUPAC Name18,23-dimethylidene-20-propyltetracontane
SMILESC=C(CCCCCCCCCCCCCCCCC)CCC(CCC)CC(=C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H88/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(4)40-41-45(37-8-3)42-44(5)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h45H,4-42H2,1-3H3
InChIKeyYDBGWLNHJBEHMS-UHFFFAOYSA-N
XLogP17.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.20
LogP ≤ 517.21
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

9,14-dimethylidene-12-(3-methylidenepentyl)triacontane;ethane;nonane
CID 171825332
14-ethyl-11-methylideneoctacosane
CID 142291477
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
2-methyl-5-methylideneundecane
CID 54320712
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
3-methylidene-6-propyldodecane
CID 155645472
19-methylideneheptatriacontane;titanium
CID 174477367
(3S)-3-methyl-6-methylidenehenicosane
CID 174024311
4-methylidenetricosane
CID 139983205
4-methylidenenonadecane
CID 139983203
17-methylidenetricosan-9-amine
CID 129036120

Frequently Asked Questions

What is the IUPAC name of 18,23-dimethylidene-20-propyltetracontane?
The IUPAC name of 18,23-dimethylidene-20-propyltetracontane (CID 164602954) is 18,23-dimethylidene-20-propyltetracontane.
What is the SMILES notation for 18,23-dimethylidene-20-propyltetracontane?
The canonical SMILES for 18,23-dimethylidene-20-propyltetracontane is C=C(CCCCCCCCCCCCCCCCC)CCC(CCC)CC(=C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 18,23-dimethylidene-20-propyltetracontane?
The InChIKey is YDBGWLNHJBEHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(4)40-41-45(37-8-3)42-44(5)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h45H,4-42H2,1-3H3.
What are the key properties of 18,23-dimethylidene-20-propyltetracontane?
18,23-dimethylidene-20-propyltetracontane has a molecular weight of 629.20 g/mol, XLogP of 17.21, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18,23-dimethylidene-20-propyltetracontane is sourced from PubChem (CID 164602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).