ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine

C27H54O — CID 162084300

IUPACethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)OC(C(C)C)=C(C(C)C)C(C(C)C)C1
InChIInChI=1S/C21H38O.C4H10.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22-21(16(9)10)19(17)14(5)6;1-4(2)3;1-2/h12-17H,11H2,1-10H3;4H,1-3H3;1-2H3
InChIKeyZCTHCVNXCDBUOX-UHFFFAOYSA-N
MW394.73 g/mol
LogP9.50
Rot. Bonds5

About ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine

ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine (PubChem CID 162084300) has the molecular formula C27H54O and a molecular weight of 394.73 g/mol. Its IUPAC name is ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine.

Molecular Properties

Compound Nameethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine
PubChem CID162084300
Molecular FormulaC27H54O
Molecular Weight394.73 g/mol
Exact Mass394.42
IUPAC Nameethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine
SMILESCC.CC(C)C.CC(C)C1=C(C(C)C)OC(C(C)C)=C(C(C)C)C(C(C)C)C1
InChIInChI=1S/C21H38O.C4H10.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22-21(16(9)10)19(17)14(5)6;1-4(2)3;1-2/h12-17H,11H2,1-10H3;4H,1-3H3;1-2H3
InChIKeyZCTHCVNXCDBUOX-UHFFFAOYSA-N
XLogP9.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine
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1-(4-methyl-2-propan-2-ylcyclobuten-1-yl)ethanamine
CID 170000423
4-methyl-1,2-di(propan-2-yl)cyclopentene
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(3S,8S)-3,8-di(propan-2-yl)-3,4,7,8-tetrahydrooxonine-2,9-dione
CID 91112711
1-propan-2-yl-1,2,6,7-tetrahydronaphthalene
CID 101316535
2,2-dimethylpropane;3-propan-2-yloxolane-2,5-dione
CID 145340196
4,5-di(propan-2-yl)-3-oxabicyclo[4.1.0]hept-4-ene
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1,2,4-tri(propan-2-yl)cyclohexene
CID 177269639
(4S)-4-propan-2-yloxetan-2-one
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ethane;1-methyl-2-propan-2-ylcyclopentene
CID 145236747

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine?
The IUPAC name of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine (CID 162084300) is ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine.
What is the SMILES notation for ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine?
The canonical SMILES for ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine is CC.CC(C)C.CC(C)C1=C(C(C)C)OC(C(C)C)=C(C(C)C)C(C(C)C)C1.
What is the InChIKey of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine?
The InChIKey is ZCTHCVNXCDBUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O.C4H10.C2H6/c1-12(2)17-11-18(13(3)4)20(15(7)8)22-21(16(9)10)19(17)14(5)6;1-4(2)3;1-2/h12-17H,11H2,1-10H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine?
ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine has a molecular weight of 394.73 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;2,3,4,6,7-penta(propan-2-yl)-4,5-dihydrooxepine is sourced from PubChem (CID 162084300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).