ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene

C24H34 — CID 142292257

IUPACethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene
SMILESCC.Cc1ccc(C#CC2=CC=C(C(C)CCC(C)C)CC2)cc1
InChIInChI=1S/C22H28.C2H6/c1-17(2)5-8-19(4)22-15-13-21(14-16-22)12-11-20-9-6-18(3)7-10-20;1-2/h6-7,9-10,13,15,17,19H,5,8,14,16H2,1-4H3;1-2H3
InChIKeyNVYQDADGFAZMHN-UHFFFAOYSA-N
MW322.54 g/mol
LogP7.09
Rot. Bonds4

About ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene

ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene (PubChem CID 142292257) has the molecular formula C24H34 and a molecular weight of 322.54 g/mol. Its IUPAC name is ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene.

Molecular Properties

Compound Nameethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene
PubChem CID142292257
Molecular FormulaC24H34
Molecular Weight322.54 g/mol
Exact Mass322.27
IUPAC Nameethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene
SMILESCC.Cc1ccc(C#CC2=CC=C(C(C)CCC(C)C)CC2)cc1
InChIInChI=1S/C22H28.C2H6/c1-17(2)5-8-19(4)22-15-13-21(14-16-22)12-11-20-9-6-18(3)7-10-20;1-2/h6-7,9-10,13,15,17,19H,5,8,14,16H2,1-4H3;1-2H3
InChIKeyNVYQDADGFAZMHN-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene?
The IUPAC name of ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene (CID 142292257) is ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene.
What is the SMILES notation for ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene?
The canonical SMILES for ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene is CC.Cc1ccc(C#CC2=CC=C(C(C)CCC(C)C)CC2)cc1.
What is the InChIKey of ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene?
The InChIKey is NVYQDADGFAZMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28.C2H6/c1-17(2)5-8-19(4)22-15-13-21(14-16-22)12-11-20-9-6-18(3)7-10-20;1-2/h6-7,9-10,13,15,17,19H,5,8,14,16H2,1-4H3;1-2H3.
What are the key properties of ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene?
ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene has a molecular weight of 322.54 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[2-[4-(5-methylhexan-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]benzene is sourced from PubChem (CID 142292257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).