benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane

C27H32Cl2O5 — CID 163467354

IUPACbenzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane
SMILESC.C=CCCC(=O)OCc1ccccc1.O=C(CCC1CC(=O)C1(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C14H14Cl2O3.C12H14O2.CH4/c15-14(16)11(8-12(14)17)6-7-13(18)19-9-10-4-2-1-3-5-10;1-2-3-9-12(13)14-10-11-7-5-4-6-8-11;/h1-5,11H,6-9H2;2,4-8H,1,3,9-10H2;1H4
InChIKeyBTSRVYJFVFVRJU-UHFFFAOYSA-N
MW507.45 g/mol
LogP6.61
Rot. Bonds10

About benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane

benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane (PubChem CID 163467354) has the molecular formula C27H32Cl2O5 and a molecular weight of 507.45 g/mol. Its IUPAC name is benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane.

Molecular Properties

Compound Namebenzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane
PubChem CID163467354
Molecular FormulaC27H32Cl2O5
Molecular Weight507.45 g/mol
Exact Mass506.16
IUPAC Namebenzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane
SMILESC.C=CCCC(=O)OCc1ccccc1.O=C(CCC1CC(=O)C1(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C14H14Cl2O3.C12H14O2.CH4/c15-14(16)11(8-12(14)17)6-7-13(18)19-9-10-4-2-1-3-5-10;1-2-3-9-12(13)14-10-11-7-5-4-6-8-11;/h1-5,11H,6-9H2;2,4-8H,1,3,9-10H2;1H4
InChIKeyBTSRVYJFVFVRJU-UHFFFAOYSA-N
XLogP6.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
CID 75395316
benzyl but-3-enoate
CID 11019385
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-chloro-4-oxopentanoate
CID 150288604
benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate
CID 123664935
methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate
CID 135055086
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl 4-oxoheptanoate
CID 172815327
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane?
The IUPAC name of benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane (CID 163467354) is benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane.
What is the SMILES notation for benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane?
The canonical SMILES for benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane is C.C=CCCC(=O)OCc1ccccc1.O=C(CCC1CC(=O)C1(Cl)Cl)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane?
The InChIKey is BTSRVYJFVFVRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O3.C12H14O2.CH4/c15-14(16)11(8-12(14)17)6-7-13(18)19-9-10-4-2-1-3-5-10;1-2-3-9-12(13)14-10-11-7-5-4-6-8-11;/h1-5,11H,6-9H2;2,4-8H,1,3,9-10H2;1H4.
What are the key properties of benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane?
benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane has a molecular weight of 507.45 g/mol, XLogP of 6.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane is sourced from PubChem (CID 163467354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).