octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H30O4 — CID 573038

IUPACoctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCCCC(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H30O4/c1-6-7-8-9-10-13(2)21-15(20)18-12-11-17(5,14(19)22-18)16(18,3)4/h13H,6-12H2,1-5H3
InChIKeyDQSXHKKDNQICPN-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.01
Rot. Bonds7

About octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 573038) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID573038
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameoctan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCCCC(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C18H30O4/c1-6-7-8-9-10-13(2)21-15(20)18-12-11-17(5,14(19)22-18)16(18,3)4/h13H,6-12H2,1-5H3
InChIKeyDQSXHKKDNQICPN-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(+)-Camphanic acid
CID 181870
4,7,7-Trimethyl(2-oxabicyclo(2.2.1)hept-1-yl)carboxylic acid
CID 114518
Cyclohexyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 6473162
(1S,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo(2.2.1)heptane-1-carboxylic acid
CID 719817
Methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558180
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylic acid
CID 3787128
[(1S)-2,2,2-trifluoro-1-[(3S)-2-oxooxan-3-yl]ethyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139039540
Fluoroester
CID 139104530
2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 162420350
(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 12302326
1-Acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 20641235
4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbaldehyde
CID 22386649

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 573038) is octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCCCCCC(C)OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is DQSXHKKDNQICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-7-8-9-10-13(2)21-15(20)18-12-11-17(5,14(19)22-18)16(18,3)4/h13H,6-12H2,1-5H3.
What are the key properties of octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 573038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).