1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane

C25H46 — CID 91433070

IUPAC1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane
SMILESC#CC(CCCCCC)C(C)(CC)CCCC(C)CC(C)C1CC1C
InChIInChI=1S/C25H46/c1-8-11-12-13-16-23(9-2)25(7,10-3)17-14-15-20(4)18-21(5)24-19-22(24)6/h2,20-24H,8,10-19H2,1,3-7H3
InChIKeyFLEOAGZJBHPAHZ-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.11
Rot. Bonds14

About 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane

1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane (PubChem CID 91433070) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane.

Molecular Properties

Compound Name1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane
PubChem CID91433070
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane
SMILESC#CC(CCCCCC)C(C)(CC)CCCC(C)CC(C)C1CC1C
InChIInChI=1S/C25H46/c1-8-11-12-13-16-23(9-2)25(7,10-3)17-14-15-20(4)18-21(5)24-19-22(24)6/h2,20-24H,8,10-19H2,1,3-7H3
InChIKeyFLEOAGZJBHPAHZ-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1-(1-methylethyl)-2-nonylcyclopropane
CID 39067
1-Methyl-1-(2-methylpropyl)-2-nonylcyclopropane
CID 39068
1-(1,2-Dimethylpropyl)-1-methyl-2-nonylcyclopropane
CID 550133
2-Methyl-2-[1-(2-methylbutyl)cyclo-propyl]heptane
CID 12169773
2,4-Dimethyl-2-(1-pentylcyclopropyl)hexane
CID 12169775
9-Ethynyl-9-methylbicyclo[6.1.0]non-4-yne
CID 134613060
(3R,4S,5R,6S,7S,8R,9S,10R,11S)-3,4,5,6,7,8,9,10,11-Nonamethyltrideca-1,12-diyne
CID 145722071
(3S,4R,5S,6R,7R,8S,9R,10S)-3,4,5,6,7,8,9,10-Octamethyldodeca-1,11-diyne
CID 145722078
(3R,4S,5R,6S,7R,8S,9S,10R,11S,12R,13S)-3,4,5,6,7,8,9,10,11,12,13-Undecamethylpentadeca-1,14-diyne
CID 145722080
(3R,4S,5R,6S,7R,8R,9S,10R,11S,12R)-3,4,5,6,7,8,9,10,11,12-Decamethyltetradeca-1,13-diyne
CID 145722082
1,1'-(3,4-Dimethylhexa-1,5-diyne-3,4-diyl)dicyclopropane
CID 71396029
8-Hex-3-ynyl-7-hex-4-ynyl-7-prop-2-ynyltetradeca-1,10-diyne
CID 17980427

Frequently Asked Questions

What is the IUPAC name of 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane?
The IUPAC name of 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane (CID 91433070) is 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane.
What is the SMILES notation for 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane?
The canonical SMILES for 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane is C#CC(CCCCCC)C(C)(CC)CCCC(C)CC(C)C1CC1C.
What is the InChIKey of 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane?
The InChIKey is FLEOAGZJBHPAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46/c1-8-11-12-13-16-23(9-2)25(7,10-3)17-14-15-20(4)18-21(5)24-19-22(24)6/h2,20-24H,8,10-19H2,1,3-7H3.
What are the key properties of 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane?
1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane has a molecular weight of 346.64 g/mol, XLogP of 8.11, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-ethyl-9-ethynyl-4,8-dimethylpentadecan-2-yl)-2-methylcyclopropane is sourced from PubChem (CID 91433070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).