methyl 8,8-diphenyloct-7-enoate

C21H24O2 — CID 13104337

IUPACmethyl 8,8-diphenyloct-7-enoate
SMILESCOC(=O)CCCCCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O2/c1-23-21(22)17-11-3-2-10-16-20(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-16H,2-3,10-11,17H2,1H3
InChIKeyMSGZGVLOBRRTCM-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.24
Rot. Bonds8

About methyl 8,8-diphenyloct-7-enoate

methyl 8,8-diphenyloct-7-enoate (PubChem CID 13104337) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl 8,8-diphenyloct-7-enoate.

Molecular Properties

Compound Namemethyl 8,8-diphenyloct-7-enoate
PubChem CID13104337
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Namemethyl 8,8-diphenyloct-7-enoate
SMILESCOC(=O)CCCCCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O2/c1-23-21(22)17-11-3-2-10-16-20(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-16H,2-3,10-11,17H2,1H3
InChIKeyMSGZGVLOBRRTCM-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenepropanoic acid
CID 107
Sodium Phenylbutyrate
CID 5258
Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Methyl 3-phenylpropionate
CID 7643
3-Phenylpropyl isobutyrate
CID 7662

Frequently Asked Questions

What is the IUPAC name of methyl 8,8-diphenyloct-7-enoate?
The IUPAC name of methyl 8,8-diphenyloct-7-enoate (CID 13104337) is methyl 8,8-diphenyloct-7-enoate.
What is the SMILES notation for methyl 8,8-diphenyloct-7-enoate?
The canonical SMILES for methyl 8,8-diphenyloct-7-enoate is COC(=O)CCCCCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 8,8-diphenyloct-7-enoate?
The InChIKey is MSGZGVLOBRRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-23-21(22)17-11-3-2-10-16-20(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-16H,2-3,10-11,17H2,1H3.
What are the key properties of methyl 8,8-diphenyloct-7-enoate?
methyl 8,8-diphenyloct-7-enoate has a molecular weight of 308.42 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,8-diphenyloct-7-enoate is sourced from PubChem (CID 13104337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).