ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene

C24H37NO2 — CID 142094388

IUPACethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene
SMILESC=C/C(CCc1ccc(C)cc1)=C(\C=C)[N+](=O)[O-].C=CC(=C)C.CC.CC
InChIInChI=1S/C15H17NO2.C5H8.2C2H6/c1-4-14(15(5-2)16(17)18)11-10-13-8-6-12(3)7-9-13;1-4-5(2)3;2*1-2/h4-9H,1-2,10-11H2,3H3;4H,1-2H2,3H3;2*1-2H3/b15-14-;;;
InChIKeyRDMVPAAHHKLVEH-VBPHADAZSA-N
MW371.57 g/mol
LogP7.63
Rot. Bonds7

About ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene

ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene (PubChem CID 142094388) has the molecular formula C24H37NO2 and a molecular weight of 371.57 g/mol. Its IUPAC name is ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene.

Molecular Properties

Compound Nameethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene
PubChem CID142094388
Molecular FormulaC24H37NO2
Molecular Weight371.57 g/mol
Exact Mass371.28
IUPAC Nameethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene
SMILESC=C/C(CCc1ccc(C)cc1)=C(\C=C)[N+](=O)[O-].C=CC(=C)C.CC.CC
InChIInChI=1S/C15H17NO2.C5H8.2C2H6/c1-4-14(15(5-2)16(17)18)11-10-13-8-6-12(3)7-9-13;1-4-5(2)3;2*1-2/h4-9H,1-2,10-11H2,3H3;4H,1-2H2,3H3;2*1-2H3/b15-14-;;;
InChIKeyRDMVPAAHHKLVEH-VBPHADAZSA-N
XLogP7.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(4-methylphenyl)pent-1-en-3-one
CID 105113096
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
2-(4-methylphenyl)ethyl nitrate
CID 54378614
1-methyl-4-[4-[(4Z)-6-methyl-3-methylidenehepta-4,6-dienyl]phenyl]benzene
CID 145203948
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;3-(4-methylphenyl)propanamide
CID 142510251
1-methyl-4-(3-methylidenepentyl)benzene
CID 18956749
5-methyl-1-(4-methylphenyl)hex-4-en-3-one
CID 58766543
1-methyl-4-(2-prop-1-en-2-yloxyethyl)benzene
CID 131977885
1-cyclopropyl-3-(4-methylphenyl)propan-1-one;ethane
CID 143103497
1-[(4E,6E)-5,7-ditert-butyl-3-methylidenenona-4,6,8-trienyl]-4-methylbenzene
CID 171093255

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene?
The IUPAC name of ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene (CID 142094388) is ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene.
What is the SMILES notation for ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene?
The canonical SMILES for ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene is C=C/C(CCc1ccc(C)cc1)=C(\C=C)[N+](=O)[O-].C=CC(=C)C.CC.CC.
What is the InChIKey of ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene?
The InChIKey is RDMVPAAHHKLVEH-VBPHADAZSA-N. The full InChI is InChI=1S/C15H17NO2.C5H8.2C2H6/c1-4-14(15(5-2)16(17)18)11-10-13-8-6-12(3)7-9-13;1-4-5(2)3;2*1-2/h4-9H,1-2,10-11H2,3H3;4H,1-2H2,3H3;2*1-2H3/b15-14-;;;.
What are the key properties of ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene?
ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene has a molecular weight of 371.57 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E)-3-ethenyl-4-nitrohexa-3,5-dienyl]-4-methylbenzene;2-methylbuta-1,3-diene is sourced from PubChem (CID 142094388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).