oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C16H28O3 — CID 22619024

IUPACoxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC1CCC(C(C)C)C(C(=O)OC2CCCCO2)C1
InChIInChI=1S/C16H28O3/c1-11(2)13-8-7-12(3)10-14(13)16(17)19-15-6-4-5-9-18-15/h11-15H,4-10H2,1-3H3
InChIKeyKDNPTLCNFXXLNM-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.76
Rot. Bonds3

About oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 22619024) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID22619024
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameoxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC1CCC(C(C)C)C(C(=O)OC2CCCCO2)C1
InChIInChI=1S/C16H28O3/c1-11(2)13-8-7-12(3)10-14(13)16(17)19-15-6-4-5-9-18-15/h11-15H,4-10H2,1-3H3
InChIKeyKDNPTLCNFXXLNM-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 22619024) is oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC1CCC(C(C)C)C(C(=O)OC2CCCCO2)C1.
What is the InChIKey of oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is KDNPTLCNFXXLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11(2)13-8-7-12(3)10-14(13)16(17)19-15-6-4-5-9-18-15/h11-15H,4-10H2,1-3H3.
What are the key properties of oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 22619024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).