(5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one

C9H14O2 — CID 101003542

IUPAC(5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one
SMILESC/C1=C/CC(=O)OC(C)CC1
InChIInChI=1S/C9H14O2/c1-7-3-5-8(2)11-9(10)6-4-7/h4,8H,3,5-6H2,1-2H3/b7-4-
InChIKeyGPEBBFMVRGNGOR-DAXSKMNVSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds

About (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one

(5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one (PubChem CID 101003542) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one
PubChem CID101003542
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one
SMILESC/C1=C/CC(=O)OC(C)CC1
InChIInChI=1S/C9H14O2/c1-7-3-5-8(2)11-9(10)6-4-7/h4,8H,3,5-6H2,1-2H3/b7-4-
InChIKeyGPEBBFMVRGNGOR-DAXSKMNVSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyloxolan-2-one
CID 69397003
6-methyloxan-2-one;5-methyloxolan-2-one
CID 142135496
6-methyloxan-2-one
CID 160564586
(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one
CID 101003541
(6Z)-12-methyl-1-oxacyclododec-6-ene-2,9-dione
CID 154706967
(4Z)-2,4-dimethyl-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 71525790
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289
(16R)-16-methyl-oxacyclohexadecan-2-one
CID 10978020
(14R)-14-methyl-oxacyclotetradecan-2-one
CID 11009676
14,16-dimethyl-1-oxacyclohexadec-13-en-2-one
CID 78098447
(6Z,12S)-12-methyl-1-oxacyclododec-6-en-2-one
CID 163188101
(6Z)-14-methyl-1-oxacyclotetradec-6-en-2-one
CID 10857106

Frequently Asked Questions

What is the IUPAC name of (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one?
The IUPAC name of (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one (CID 101003542) is (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one?
The canonical SMILES for (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one is C/C1=C/CC(=O)OC(C)CC1.
What is the InChIKey of (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one?
The InChIKey is GPEBBFMVRGNGOR-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-3-5-8(2)11-9(10)6-4-7/h4,8H,3,5-6H2,1-2H3/b7-4-.
What are the key properties of (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one?
(5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one has a molecular weight of 154.21 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,5-dimethyl-2,3,4,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 101003542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).