dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate

C18H28O6 — CID 78009994

IUPACdimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate
SMILESCOC(=O)CC(=C(CC(=O)OC)C1CCCCO1)C1CCCCO1
InChIInChI=1S/C18H28O6/c1-21-17(19)11-13(15-7-3-5-9-23-15)14(12-18(20)22-2)16-8-4-6-10-24-16/h15-16H,3-12H2,1-2H3
InChIKeyHDTGWQPPFNOFJL-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.55
Rot. Bonds6

About dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate

dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate (PubChem CID 78009994) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate.

Molecular Properties

Compound Namedimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate
PubChem CID78009994
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namedimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate
SMILESCOC(=O)CC(=C(CC(=O)OC)C1CCCCO1)C1CCCCO1
InChIInChI=1S/C18H28O6/c1-21-17(19)11-13(15-7-3-5-9-23-15)14(12-18(20)22-2)16-8-4-6-10-24-16/h15-16H,3-12H2,1-2H3
InChIKeyHDTGWQPPFNOFJL-UHFFFAOYSA-N
XLogP2.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dipropan-2-yl cyclohexene-1,2-dicarboxylate
CID 347763
Succinic acid, hept-2-yl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704261
2-O-tert-butyl 1-O-cyclohexyl cyclohexene-1,2-dicarboxylate
CID 53730935
[3-(2-Methoxy-2-oxoethyl)-2-pentylcyclopent-2-en-1-yl] octanoate
CID 54395632
dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate
CID 71105138
[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate
CID 87885048
Dicyclohexyl 2,3-dihexylbut-2-enedioate
CID 90867003
Dipentan-2-yl cyclohexene-1,2-dicarboxylate
CID 101653979
4-O-[1-(3,7-dimethylocta-2,6-dienoxy)-1-oxononan-4-yl] 1-O-[(Z)-hex-3-enyl] butanedioate
CID 141582473
[1-(3,7-Dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate
CID 149434256
1-O-ethyl 2-O-propan-2-yl cyclohexene-1,2-dicarboxylate
CID 153532382
(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one
CID 158608248

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate?
The IUPAC name of dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate (CID 78009994) is dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate.
What is the SMILES notation for dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate?
The canonical SMILES for dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate is COC(=O)CC(=C(CC(=O)OC)C1CCCCO1)C1CCCCO1.
What is the InChIKey of dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate?
The InChIKey is HDTGWQPPFNOFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6/c1-21-17(19)11-13(15-7-3-5-9-23-15)14(12-18(20)22-2)16-8-4-6-10-24-16/h15-16H,3-12H2,1-2H3.
What are the key properties of dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate?
dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate has a molecular weight of 340.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(oxan-2-yl)hex-3-enedioate is sourced from PubChem (CID 78009994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).