methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate

C15H22O3 — CID 50936901

IUPACmethyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCCCCC(O)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C15H22O3/c1-3-4-5-10-14(16)12-8-6-7-9-13(11-12)15(17)18-2/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeyVJUPEONWJWHGJP-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.91
Rot. Bonds6

About methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 50936901) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID50936901
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate
SMILESCCCCCC(O)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C15H22O3/c1-3-4-5-10-14(16)12-8-6-7-9-13(11-12)15(17)18-2/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeyVJUPEONWJWHGJP-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.91
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 23569005
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methyl (2R)-2-methylnonanoate
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methyl (2S)-2-methylnonanoate
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CID 10493478
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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate (CID 50936901) is methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate is CCCCCC(O)C1=CC=CC=C(C(=O)OC)C1.
What is the InChIKey of methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is VJUPEONWJWHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-4-5-10-14(16)12-8-6-7-9-13(11-12)15(17)18-2/h6-9,14,16H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-hydroxyhexyl)cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 50936901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).