heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

C14H22O4 — CID 174956538

IUPACheptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCCCCCCCOC(=O)C1CCC23OC2(C1)O3
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-9-16-12(15)11-7-8-13-14(10-11,17-13)18-13/h11H,2-10H2,1H3
InChIKeyWIDQMMVNEVBUER-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds7

About heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 174956538) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Nameheptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID174956538
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameheptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCCCCCCCOC(=O)C1CCC23OC2(C1)O3
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-9-16-12(15)11-7-8-13-14(10-11,17-13)18-13/h11H,2-10H2,1H3
InChIKeyWIDQMMVNEVBUER-UHFFFAOYSA-N
XLogP2.75
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
nonyl cyclopentanecarboxylate
CID 575427
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804

Frequently Asked Questions

What is the IUPAC name of heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 174956538) is heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is CCCCCCCOC(=O)C1CCC23OC2(C1)O3.
What is the InChIKey of heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is WIDQMMVNEVBUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-6-9-16-12(15)11-7-8-13-14(10-11,17-13)18-13/h11H,2-10H2,1H3.
What are the key properties of heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 174956538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).