1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene

C34H50 — CID 170966148

IUPAC1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
SMILESCCCCCc1cccc(CCCC2CC2)c1.Cc1cc(CCC2CC2)cc(CCC2CC2)c1
InChIInChI=1S/C17H24.C17H26/c1-13-10-16(8-6-14-2-3-14)12-17(11-13)9-7-15-4-5-15;1-2-3-4-7-16-10-6-11-17(14-16)9-5-8-15-12-13-15/h10-12,14-15H,2-9H2,1H3;6,10-11,14-15H,2-5,7-9,12-13H2,1H3
InChIKeyZINWFLUBLAYRSY-UHFFFAOYSA-N
MW458.77 g/mol
LogP9.83
Rot. Bonds14

About 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene

1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene (PubChem CID 170966148) has the molecular formula C34H50 and a molecular weight of 458.77 g/mol. Its IUPAC name is 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene.

Molecular Properties

Compound Name1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
PubChem CID170966148
Molecular FormulaC34H50
Molecular Weight458.77 g/mol
Exact Mass458.39
IUPAC Name1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene
SMILESCCCCCc1cccc(CCCC2CC2)c1.Cc1cc(CCC2CC2)cc(CCC2CC2)c1
InChIInChI=1S/C17H24.C17H26/c1-13-10-16(8-6-14-2-3-14)12-17(11-13)9-7-15-4-5-15;1-2-3-4-7-16-10-6-11-17(14-16)9-5-8-15-12-13-15/h10-12,14-15H,2-9H2,1H3;6,10-11,14-15H,2-5,7-9,12-13H2,1H3
InChIKeyZINWFLUBLAYRSY-UHFFFAOYSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-cyclopropylethyl)-5-methylbenzene
CID 170966116
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
ethane;1-methyl-3-pentylbenzene
CID 143267779
1,3-di(tetradecyl)benzene
CID 91053224
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
2-methyl-1,4-bis[2-(4-nonylcyclohexyl)ethyl]benzene
CID 19008279
1-(5-cyclohexylpentyl)-3-ethylbenzene
CID 91406519
2-(2-methyl-4-pentylphenyl)-5-[2-(4-pentylcyclohexyl)ethyl]pyrimidine
CID 54549781

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene?
The IUPAC name of 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene (CID 170966148) is 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene.
What is the SMILES notation for 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene?
The canonical SMILES for 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene is CCCCCc1cccc(CCCC2CC2)c1.Cc1cc(CCC2CC2)cc(CCC2CC2)c1.
What is the InChIKey of 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene?
The InChIKey is ZINWFLUBLAYRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24.C17H26/c1-13-10-16(8-6-14-2-3-14)12-17(11-13)9-7-15-4-5-15;1-2-3-4-7-16-10-6-11-17(14-16)9-5-8-15-12-13-15/h10-12,14-15H,2-9H2,1H3;6,10-11,14-15H,2-5,7-9,12-13H2,1H3.
What are the key properties of 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene?
1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene has a molecular weight of 458.77 g/mol, XLogP of 9.83, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-cyclopropylethyl)-5-methylbenzene;1-(3-cyclopropylpropyl)-3-pentylbenzene is sourced from PubChem (CID 170966148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).