9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne

C26H48 — CID 123736055

IUPAC9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
SMILESCC=C(CCC)CC(C#CC(CC)CCC(CC)CC)CCC(C)(C)C
InChIInChI=1S/C26H48/c1-9-14-24(13-5)21-25(19-20-26(6,7)8)18-17-23(12-4)16-15-22(10-2)11-3/h13,22-23,25H,9-12,14-16,19-21H2,1-8H3
InChIKeyOCPLPVBDJWJYKX-UHFFFAOYSA-N
MW360.67 g/mol
LogP8.81
Rot. Bonds12

About 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne

9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne (PubChem CID 123736055) has the molecular formula C26H48 and a molecular weight of 360.67 g/mol. Its IUPAC name is 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne.

Molecular Properties

Compound Name9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
PubChem CID123736055
Molecular FormulaC26H48
Molecular Weight360.67 g/mol
Exact Mass360.38
IUPAC Name9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne
SMILESCC=C(CCC)CC(C#CC(CC)CCC(CC)CC)CCC(C)(C)C
InChIInChI=1S/C26H48/c1-9-14-24(13-5)21-25(19-20-26(6,7)8)18-17-23(12-4)16-15-22(10-2)11-3/h13,22-23,25H,9-12,14-16,19-21H2,1-8H3
InChIKeyOCPLPVBDJWJYKX-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.67
LogP ≤ 58.81
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'}

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Related Compounds

3,6-diethyloctane
CID 526424
8-ethyl-2,2,5,5-tetramethyldecane
CID 91134547
5-ethyl-2,2-dimethyltetradecane
CID 162426700
4-ethylidene-2-methylheptan-2-amine
CID 123879864
4,7,10,10-tetramethylundec-5-ene
CID 123457792
6-ethyl-9,9-dimethyldecan-1-ol
CID 176971443
9-ethyl-2,2,6,11-tetramethyltetradecane
CID 123159267
5-ethyl-9,16,19,19-tetramethylicos-2-ene
CID 91267212
N-tert-butyl-2-ethyl-5,5-dimethylhexan-1-amine
CID 63522763
7-ethylnonan-4-one
CID 537776
7-(aminomethyl)-2,2-dimethylnonan-5-one
CID 116596157
7-ethylidene-5,10,10-trimethylundec-4-ene
CID 91425732

Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
The IUPAC name of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne (CID 123736055) is 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne.
What is the SMILES notation for 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
The canonical SMILES for 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne is CC=C(CCC)CC(C#CC(CC)CCC(CC)CC)CCC(C)(C)C.
What is the InChIKey of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
The InChIKey is OCPLPVBDJWJYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48/c1-9-14-24(13-5)21-25(19-20-26(6,7)8)18-17-23(12-4)16-15-22(10-2)11-3/h13,22-23,25H,9-12,14-16,19-21H2,1-8H3.
What are the key properties of 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne?
9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne has a molecular weight of 360.67 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbutyl)-3,6-diethyl-11-ethylidenetetradec-7-yne is sourced from PubChem (CID 123736055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).