7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate

C27H50O3 — CID 118214237

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
SMILESCC(C)CCCCCCCC(CCCCCC(C)C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C27H50O3/c1-21(2)13-9-6-5-7-11-15-24(16-12-8-10-14-22(3)4)27(28)29-20-23-17-18-25-26(19-23)30-25/h21-26H,5-20H2,1-4H3
InChIKeyYBVBCKWEWQWVGY-UHFFFAOYSA-N
MW422.69 g/mol
LogP7.71
Rot. Bonds17

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate (PubChem CID 118214237) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
PubChem CID118214237
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
SMILESCC(C)CCCCCCCC(CCCCCC(C)C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C27H50O3/c1-21(2)13-9-6-5-7-11-15-24(16-12-8-10-14-22(3)4)27(28)29-20-23-17-18-25-26(19-23)30-25/h21-26H,5-20H2,1-4H3
InChIKeyYBVBCKWEWQWVGY-UHFFFAOYSA-N
XLogP7.71
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261
6-O-(2-ethyl-5-methylhexyl) 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) hexanedioate
CID 154981056
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
CID 143374474
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,3,4,4-tetramethylpentanoate
CID 118214255
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
CID 160970130
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3-(7-oxabicyclo[4.1.0]heptan-3-yl)propanoate
CID 59936733

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate (CID 118214237) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate is CC(C)CCCCCCCC(CCCCCC(C)C)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate?
The InChIKey is YBVBCKWEWQWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3/c1-21(2)13-9-6-5-7-11-15-24(16-12-8-10-14-22(3)4)27(28)29-20-23-17-18-25-26(19-23)30-25/h21-26H,5-20H2,1-4H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate has a molecular weight of 422.69 g/mol, XLogP of 7.71, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate is sourced from PubChem (CID 118214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).