methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate

C23H36O4 — CID 88846015

IUPACmethyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate
SMILESCCCCCC/C=C/C1=C(CC(C)=C=C(C)CC(O)(O)C(=O)OC)CCC1
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-12-20-13-11-14-21(20)16-18(2)15-19(3)17-23(25,26)22(24)27-4/h10,12,25-26H,5-9,11,13-14,16-17H2,1-4H3/b12-10+
InChIKeyIFBFJZGZMUVPCW-ZRDIBKRKSA-N
MW376.54 g/mol
LogP5.12
Rot. Bonds11

About methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate

methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate (PubChem CID 88846015) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate
PubChem CID88846015
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate
SMILESCCCCCC/C=C/C1=C(CC(C)=C=C(C)CC(O)(O)C(=O)OC)CCC1
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-12-20-13-11-14-21(20)16-18(2)15-19(3)17-23(25,26)22(24)27-4/h10,12,25-26H,5-9,11,13-14,16-17H2,1-4H3/b12-10+
InChIKeyIFBFJZGZMUVPCW-ZRDIBKRKSA-N
XLogP5.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate with MolForge

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Related Compounds

2,2-dihydroxy-4,6-dimethyl-7-[(5S)-5-methyl-2-oct-1-enylcyclopenten-1-yl]hepta-4,5-dienoic acid
CID 57096407
methyl 2,2-dihydroxy-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]-3-propylhepta-4,5-dienoate
CID 88846269
methyl 2,2-dihydroxy-4,6-dimethyl-7-[(1S,2S,5S)-2-methyl-5-oct-1-enylcyclopent-3-en-1-yl]hepta-4,5-dienoate
CID 57050062
2,2-dihydroxy-7-(2-oct-1-enylcyclopenten-1-yl)hepta-4,5-dienoic acid
CID 54301011
1-[2-[(E)-hex-1-enyl]cyclohexen-1-yl]ethanone
CID 24975299
(2-methoxy-2-oxoethyl) hexadec-2-enoate
CID 151623289
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl dodec-5-enoate
CID 86010951
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl (E)-octadec-7-enoate
CID 5364440

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate?
The IUPAC name of methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate (CID 88846015) is methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate?
The canonical SMILES for methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate is CCCCCC/C=C/C1=C(CC(C)=C=C(C)CC(O)(O)C(=O)OC)CCC1.
What is the InChIKey of methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate?
The InChIKey is IFBFJZGZMUVPCW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-6-7-8-9-10-12-20-13-11-14-21(20)16-18(2)15-19(3)17-23(25,26)22(24)27-4/h10,12,25-26H,5-9,11,13-14,16-17H2,1-4H3/b12-10+.
What are the key properties of methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate?
methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate has a molecular weight of 376.54 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-4,6-dimethyl-7-[2-[(E)-oct-1-enyl]cyclopenten-1-yl]hepta-4,5-dienoate is sourced from PubChem (CID 88846015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).