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

C18H28O6 — CID 71105138

IUPACdimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate
SMILESCOC(=O)C/C(=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/b14-13-
InChIKeyHDTGWQPPFNOFJL-YPKPFQOOSA-N
MW340.42 g/mol
LogP2.55
Rot. Bonds6

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

dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate (PubChem CID 71105138) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate
PubChem CID71105138
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namedimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate
SMILESCOC(=O)C/C(=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/b14-13-
InChIKeyHDTGWQPPFNOFJL-YPKPFQOOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate?
The IUPAC name of dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate (CID 71105138) is dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate.
What is the SMILES notation for dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate?
The canonical SMILES for dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate is COC(=O)C/C(=C(\CC(=O)OC)C1CCCCO1)C1CCCCO1.
What is the InChIKey of dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate?
The InChIKey is HDTGWQPPFNOFJL-YPKPFQOOSA-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/b14-13-.
What are the key properties of dimethyl (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate?
dimethyl (Z)-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 (Z)-3,4-bis(oxan-2-yl)hex-3-enedioate is sourced from PubChem (CID 71105138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).