6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate

C18H32O4 — CID 91697648

IUPAC6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-21-17(19)11-6-7-12-18(20)22-14-13-16(4)10-8-9-15(2)3/h9,16H,5-8,10-14H2,1-4H3
InChIKeyBSVJZZVSVGXMRF-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds12

About 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate

6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate (PubChem CID 91697648) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate.

Molecular Properties

Compound Name6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate
PubChem CID91697648
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-21-17(19)11-6-7-12-18(20)22-14-13-16(4)10-8-9-15(2)3/h9,16H,5-8,10-14H2,1-4H3
InChIKeyBSVJZZVSVGXMRF-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate?
The IUPAC name of 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate (CID 91697648) is 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate.
What is the SMILES notation for 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate?
The canonical SMILES for 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate is CCOC(=O)CCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate?
The InChIKey is BSVJZZVSVGXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-21-17(19)11-6-7-12-18(20)22-14-13-16(4)10-8-9-15(2)3/h9,16H,5-8,10-14H2,1-4H3.
What are the key properties of 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate?
6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl hexanedioate is sourced from PubChem (CID 91697648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).