dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate

C18H27ClO5 — CID 89013100

IUPACdimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate
SMILESC=C(C(=O)OC)/C(C)=C(/Cl)C(=C(C)C)[C@H](OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H27ClO5/c1-10(2)13(14(19)11(3)12(4)16(20)22-8)15(17(21)23-9)24-18(5,6)7/h15H,4H2,1-3,5-9H3/b14-11+/t15-/m0/s1
InChIKeyVONGDTTVNGZXIA-GOFCXVBSSA-N
MW358.86 g/mol
LogP3.92
Rot. Bonds6

About dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate

dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate (PubChem CID 89013100) has the molecular formula C18H27ClO5 and a molecular weight of 358.86 g/mol. Its IUPAC name is dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate.

Molecular Properties

Compound Namedimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate
PubChem CID89013100
Molecular FormulaC18H27ClO5
Molecular Weight358.86 g/mol
Exact Mass358.15
IUPAC Namedimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate
SMILESC=C(C(=O)OC)/C(C)=C(/Cl)C(=C(C)C)[C@H](OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H27ClO5/c1-10(2)13(14(19)11(3)12(4)16(20)22-8)15(17(21)23-9)24-18(5,6)7/h15H,4H2,1-3,5-9H3/b14-11+/t15-/m0/s1
InChIKeyVONGDTTVNGZXIA-GOFCXVBSSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.86
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate?
The IUPAC name of dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate (CID 89013100) is dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate.
What is the SMILES notation for dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate?
The canonical SMILES for dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate is C=C(C(=O)OC)/C(C)=C(/Cl)C(=C(C)C)[C@H](OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate?
The InChIKey is VONGDTTVNGZXIA-GOFCXVBSSA-N. The full InChI is InChI=1S/C18H27ClO5/c1-10(2)13(14(19)11(3)12(4)16(20)22-8)15(17(21)23-9)24-18(5,6)7/h15H,4H2,1-3,5-9H3/b14-11+/t15-/m0/s1.
What are the key properties of dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate?
dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate has a molecular weight of 358.86 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate is sourced from PubChem (CID 89013100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).