tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate

C15H24O3 — CID 13162594

IUPACtert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCC(OC(C)C)=C1
InChIInChI=1S/C15H24O3/c1-10(2)17-12-7-8-13(11(3)9-12)14(16)18-15(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyZCLPRAQCQQEXJC-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate

tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 13162594) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
PubChem CID13162594
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nametert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)CCC(OC(C)C)=C1
InChIInChI=1S/C15H24O3/c1-10(2)17-12-7-8-13(11(3)9-12)14(16)18-15(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyZCLPRAQCQQEXJC-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918296
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CID 10967965
tert-butyl 2-acetylcyclohexene-1-carboxylate
CID 58880384
tert-butyl 4-methylcyclopenta-1,4-diene-1-carboxylate;molecular hydrogen
CID 154666888
tert-butyl 2-(4-methylphenyl)-4-propan-2-yloxybenzoate
CID 18398662
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CID 135066770
tert-butyl (3R)-3-propan-2-ylcyclopentene-1-carboxylate
CID 11469889
tert-butyl 3-oxoindene-1-carboxylate
CID 175075744
dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
CID 163267768
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)propanoate
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tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate (CID 13162594) is tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate is CC1=C(C(=O)OC(C)(C)C)CCC(OC(C)C)=C1.
What is the InChIKey of tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZCLPRAQCQQEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)17-12-7-8-13(11(3)9-12)14(16)18-15(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 13162594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).