2,3,4,22,23-pentamethyl-12-methylidenepentacosane

C31H62 — CID 123137231

IUPAC2,3,4,22,23-pentamethyl-12-methylidenepentacosane
SMILESC=C(CCCCCCCCCC(C)C(C)CC)CCCCCCCC(C)C(C)C(C)C
InChIInChI=1S/C31H62/c1-9-28(5)29(6)24-20-16-12-10-11-14-18-22-27(4)23-19-15-13-17-21-25-30(7)31(8)26(2)3/h26,28-31H,4,9-25H2,1-3,5-8H3
InChIKeyFGUJVHYGHBBSGQ-UHFFFAOYSA-N
MW434.84 g/mol
LogP11.39
Rot. Bonds22

About 2,3,4,22,23-pentamethyl-12-methylidenepentacosane

2,3,4,22,23-pentamethyl-12-methylidenepentacosane (PubChem CID 123137231) has the molecular formula C31H62 and a molecular weight of 434.84 g/mol. Its IUPAC name is 2,3,4,22,23-pentamethyl-12-methylidenepentacosane.

Molecular Properties

Compound Name2,3,4,22,23-pentamethyl-12-methylidenepentacosane
PubChem CID123137231
Molecular FormulaC31H62
Molecular Weight434.84 g/mol
Exact Mass434.49
IUPAC Name2,3,4,22,23-pentamethyl-12-methylidenepentacosane
SMILESC=C(CCCCCCCCCC(C)C(C)CC)CCCCCCCC(C)C(C)C(C)C
InChIInChI=1S/C31H62/c1-9-28(5)29(6)24-20-16-12-10-11-14-18-22-27(4)23-19-15-13-17-21-25-30(7)31(8)26(2)3/h26,28-31H,4,9-25H2,1-3,5-8H3
InChIKeyFGUJVHYGHBBSGQ-UHFFFAOYSA-N
XLogP11.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 511.39
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

9,10-dimethyl-5-methylidenepentadecane
CID 142544689
(3R,4S)-2,3,4-trimethyltriacontane
CID 162967573
17-methylidenetricosan-9-amine
CID 129036120
2,10,11-trimethylicos-1-ene
CID 123857380
3,4-dimethyldecane;ethane
CID 170980289
3,4,11-trimethyltridecane
CID 123211760
(3S)-3-methyl-6-methylidenehenicosane
CID 174024311
3,4,5-trimethyltridecane
CID 21201053
methyl (9R,10R,11R,12S,13S,14R,15S,16R)-9,10,11,12,13,14,15,16,17-nonamethyloctadecanoate
CID 153434814
2-methyl-5-methylideneundecane
CID 54320712
14-ethyl-11-methylideneoctacosane
CID 142291477
(4S)-2,3,4-trimethylhexane
CID 58359072

Frequently Asked Questions

What is the IUPAC name of 2,3,4,22,23-pentamethyl-12-methylidenepentacosane?
The IUPAC name of 2,3,4,22,23-pentamethyl-12-methylidenepentacosane (CID 123137231) is 2,3,4,22,23-pentamethyl-12-methylidenepentacosane.
What is the SMILES notation for 2,3,4,22,23-pentamethyl-12-methylidenepentacosane?
The canonical SMILES for 2,3,4,22,23-pentamethyl-12-methylidenepentacosane is C=C(CCCCCCCCCC(C)C(C)CC)CCCCCCCC(C)C(C)C(C)C.
What is the InChIKey of 2,3,4,22,23-pentamethyl-12-methylidenepentacosane?
The InChIKey is FGUJVHYGHBBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62/c1-9-28(5)29(6)24-20-16-12-10-11-14-18-22-27(4)23-19-15-13-17-21-25-30(7)31(8)26(2)3/h26,28-31H,4,9-25H2,1-3,5-8H3.
What are the key properties of 2,3,4,22,23-pentamethyl-12-methylidenepentacosane?
2,3,4,22,23-pentamethyl-12-methylidenepentacosane has a molecular weight of 434.84 g/mol, XLogP of 11.39, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,22,23-pentamethyl-12-methylidenepentacosane is sourced from PubChem (CID 123137231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).