6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate

C14H24O4 — CID 170369884

IUPAC6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate
SMILESCCCC(CC)OC(=O)CC(C)/C=C\C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-12(6-2)18-14(16)10-11(3)8-9-13(15)17-4/h8-9,11-12H,5-7,10H2,1-4H3/b9-8-
InChIKeyASBUEVNYRJWIMK-HJWRWDBZSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

About 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate

6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate (PubChem CID 170369884) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate.

Molecular Properties

Compound Name6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate
PubChem CID170369884
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate
SMILESCCCC(CC)OC(=O)CC(C)/C=C\C(=O)OC
InChIInChI=1S/C14H24O4/c1-5-7-12(6-2)18-14(16)10-11(3)8-9-13(15)17-4/h8-9,11-12H,5-7,10H2,1-4H3/b9-8-
InChIKeyASBUEVNYRJWIMK-HJWRWDBZSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate?
The IUPAC name of 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate (CID 170369884) is 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate.
What is the SMILES notation for 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate?
The canonical SMILES for 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate is CCCC(CC)OC(=O)CC(C)/C=C\C(=O)OC.
What is the InChIKey of 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate?
The InChIKey is ASBUEVNYRJWIMK-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-7-12(6-2)18-14(16)10-11(3)8-9-13(15)17-4/h8-9,11-12H,5-7,10H2,1-4H3/b9-8-.
What are the key properties of 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate?
6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-hexan-3-yl 1-O-methyl (Z)-4-methylhex-2-enedioate is sourced from PubChem (CID 170369884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).