methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate

C17H28O3 — CID 102176837

IUPACmethyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate
SMILESCOC(=O)CCCCC(O)C1(C)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C17H28O3/c1-11-12(2)14(4)17(5,13(11)3)15(18)9-7-8-10-16(19)20-6/h15,18H,7-10H2,1-6H3
InChIKeyDQJQLBMGZOYITR-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds6

About methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate

methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate (PubChem CID 102176837) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate
PubChem CID102176837
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate
SMILESCOC(=O)CCCCC(O)C1(C)C(C)=C(C)C(C)=C1C
InChIInChI=1S/C17H28O3/c1-11-12(2)14(4)17(5,13(11)3)15(18)9-7-8-10-16(19)20-6/h15,18H,7-10H2,1-6H3
InChIKeyDQJQLBMGZOYITR-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87758815
1-Cyclopentene-1-acetic acid, 2,3,3-trimethyl-
CID 12302351
Methyl 9-[4-(1-hydroxyethyl)-1-methylcyclohexa-2,4-dien-1-yl]nonanoate
CID 235178
methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate
CID 130128551
Zeaxanthin Monomyristate
CID 134773904
2-[(1R,5S)-5-hydroxy-1-methyl-2-(3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
CID 18636542
2-[(1R,5S)-5-hydroxy-2-(3-hydroxyoctyl)-1-methylcyclopent-2-en-1-yl]acetic acid
CID 18636580
methyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54152139
methyl 7-[(1R,2S)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54152140
Methyl 2-[1-[9-(cyclopropen-1-yl)-5-hydroxynonyl]cyclopropyl]acetate
CID 71262006
4-(4-Methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid
CID 90428886
Methyl 3-(4-hydroxycyclopenten-1-yl)butanoate
CID 123207255

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate?
The IUPAC name of methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate (CID 102176837) is methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate.
What is the SMILES notation for methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate?
The canonical SMILES for methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate is COC(=O)CCCCC(O)C1(C)C(C)=C(C)C(C)=C1C.
What is the InChIKey of methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate?
The InChIKey is DQJQLBMGZOYITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-12(2)14(4)17(5,13(11)3)15(18)9-7-8-10-16(19)20-6/h15,18H,7-10H2,1-6H3.
What are the key properties of methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate?
methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate has a molecular weight of 280.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-6-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)hexanoate is sourced from PubChem (CID 102176837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).