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

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CID 71739732
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methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139
methyl 13-methyltetradec-12-enoate
CID 24973726
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
sodium;hydride;1-phenyltetradec-1-enylbenzene
CID 173018182
methyl 5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169370
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
CID 10382440
dimethyl (E)-triacont-15-enedioate
CID 10767955

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).