methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate

C18H24O4 — CID 156541655

IUPACmethyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(CCC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H24O4/c1-17(2,3)22-15(19)10-7-13-5-8-14(9-6-13)18(11-12-18)16(20)21-4/h5-6,8-9H,7,10-12H2,1-4H3
InChIKeyOBGOBOFIMCWTJP-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.17
Rot. Bonds5

About methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 156541655) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate
PubChem CID156541655
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(CCC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H24O4/c1-17(2,3)22-15(19)10-7-13-5-8-14(9-6-13)18(11-12-18)16(20)21-4/h5-6,8-9H,7,10-12H2,1-4H3
InChIKeyOBGOBOFIMCWTJP-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ibuprofen, Sodium Salt
CID 5338317
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Pentyl phenylacetate
CID 98492
Phenethyl decanoate
CID 112733
Linalyl phenylacetate
CID 251529
Methyl p-tert-butylphenylacetate
CID 605629

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate (CID 156541655) is methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(CCC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is OBGOBOFIMCWTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-17(2,3)22-15(19)10-7-13-5-8-14(9-6-13)18(11-12-18)16(20)21-4/h5-6,8-9H,7,10-12H2,1-4H3.
What are the key properties of methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 156541655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).