cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate

C12H16O3 — CID 143746438

IUPACcyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESO=C(OCC1=CCCC=C1)C1(CO)CC1
InChIInChI=1S/C12H16O3/c13-9-12(6-7-12)11(14)15-8-10-4-2-1-3-5-10/h2,4-5,13H,1,3,6-9H2
InChIKeyAMEOMSAXIFCBGY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds4

About cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate

cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 143746438) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID143746438
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
SMILESO=C(OCC1=CCCC=C1)C1(CO)CC1
InChIInChI=1S/C12H16O3/c13-9-12(6-7-12)11(14)15-8-10-4-2-1-3-5-10/h2,4-5,13H,1,3,6-9H2
InChIKeyAMEOMSAXIFCBGY-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
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cyclohexa-1,5-dien-1-ylmethyl 5-methylpiperidine-2-carboxylate
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cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate
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cyclohexa-1,5-dien-1-ylmethyl acetate;1,3-oxazolidin-2-one
CID 163245221
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1-[2-[4-[5-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
CID 144672312
cyclohexa-1,5-dien-1-ylmethyl N-(2-oxocyclohexyl)carbamate
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cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[(2-amino-1-hydroxyethyl)amino]-3-phenylpropanoate
CID 126571640
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
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2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
CID 91165512

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate (CID 143746438) is cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate is O=C(OCC1=CCCC=C1)C1(CO)CC1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is AMEOMSAXIFCBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-9-12(6-7-12)11(14)15-8-10-4-2-1-3-5-10/h2,4-5,13H,1,3,6-9H2.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate?
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 143746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).