4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate

C19H30O4 — CID 91694941

IUPAC4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C19H30O4/c1-15(2)7-6-8-17(5)12-14-23-19(21)10-9-18(20)22-13-11-16(3)4/h7,11-12H,6,8-10,13-14H2,1-5H3/b17-12-
InChIKeyFBCUFTYQYAQVRQ-ATVHPVEESA-N
MW322.45 g/mol
LogP4.51
Rot. Bonds10

About 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate

4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694941) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694941
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C19H30O4/c1-15(2)7-6-8-17(5)12-14-23-19(21)10-9-18(20)22-13-11-16(3)4/h7,11-12H,6,8-10,13-14H2,1-5H3/b17-12-
InChIKeyFBCUFTYQYAQVRQ-ATVHPVEESA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Gefarnate
CID 5282182
Geranyl butyrate
CID 5355856
Neryl butyrate
CID 5352162
Neryl propionate
CID 5365982
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl propionate
CID 5355853
Farnesyl acetate
CID 94403
Geranyl isovalerate
CID 5362830
Geranyl valerate
CID 5365850
Neryl valerate
CID 6436375
trans,trans-Farnesyl acetate
CID 638500

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate (CID 91694941) is 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate is CC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is FBCUFTYQYAQVRQ-ATVHPVEESA-N. The full InChI is InChI=1S/C19H30O4/c1-15(2)7-6-8-17(5)12-14-23-19(21)10-9-18(20)22-13-11-16(3)4/h7,11-12H,6,8-10,13-14H2,1-5H3/b17-12-.
What are the key properties of 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).