ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone

C32H54O2 — CID 142248787

IUPACethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone
SMILESCC.CC.CC.CCCC(C)C.CCCC(C)O/C=C/c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C20H22O2.C6H14.3C2H6/c1-3-9-16(2)22-15-14-17-10-7-8-13-19(17)20(21)18-11-5-4-6-12-18;1-4-5-6(2)3;3*1-2/h4-8,10-16H,3,9H2,1-2H3;6H,4-5H2,1-3H3;3*1-2H3/b15-14+;;;;
InChIKeyRJRZWKSEROFOJB-YRWWQZRJSA-N
MW470.78 g/mol
LogP10.61
Rot. Bonds9

About ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone

ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone (PubChem CID 142248787) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Nameethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone
PubChem CID142248787
Molecular FormulaC32H54O2
Molecular Weight470.78 g/mol
Exact Mass470.41
IUPAC Nameethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone
SMILESCC.CC.CC.CCCC(C)C.CCCC(C)O/C=C/c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C20H22O2.C6H14.3C2H6/c1-3-9-16(2)22-15-14-17-10-7-8-13-19(17)20(21)18-11-5-4-6-12-18;1-4-5-6(2)3;3*1-2/h4-8,10-16H,3,9H2,1-2H3;6H,4-5H2,1-3H3;3*1-2H3/b15-14+;;;;
InChIKeyRJRZWKSEROFOJB-YRWWQZRJSA-N
XLogP10.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2-benzoylphenyl)but-3-en-2-one
CID 135039520
[(2S)-pentan-2-yl] benzoate
CID 101019298
phenyl-(2-propoxyphenyl)methanone
CID 15556308
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
2-methylpropyl 2-benzoylbenzoate
CID 142743650
[2-(3-methylbuta-1,3-dienyl)phenyl]-phenylmethanone
CID 173151442
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
[2-(2-methoxynonan-5-yl)phenyl]-phenylmethanone
CID 54518256
diphenylmethanone;3-methylheptane
CID 174880774
2-hydroxyhexyl 2-benzoylbenzoate
CID 155068883
(2-nonan-4-ylphenyl)-phenylmethanone
CID 54511244

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone?
The IUPAC name of ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone (CID 142248787) is ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone.
What is the SMILES notation for ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone?
The canonical SMILES for ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone is CC.CC.CC.CCCC(C)C.CCCC(C)O/C=C/c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone?
The InChIKey is RJRZWKSEROFOJB-YRWWQZRJSA-N. The full InChI is InChI=1S/C20H22O2.C6H14.3C2H6/c1-3-9-16(2)22-15-14-17-10-7-8-13-19(17)20(21)18-11-5-4-6-12-18;1-4-5-6(2)3;3*1-2/h4-8,10-16H,3,9H2,1-2H3;6H,4-5H2,1-3H3;3*1-2H3/b15-14+;;;;.
What are the key properties of ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone?
ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone has a molecular weight of 470.78 g/mol, XLogP of 10.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpentane;[2-[(E)-2-pentan-2-yloxyethenyl]phenyl]-phenylmethanone is sourced from PubChem (CID 142248787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).