[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate

C27H34O6 — CID 54404191

IUPAC[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
SMILESCCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C27H34O6/c1-6-7-8-9-17-30-26-25(31-18-16-20(4)13-10-12-19(2)3)24-22(32-21(5)28)14-11-15-23(24)33-27(26)29/h7-8,11-12,14-16H,6,9-10,13,17-18H2,1-5H3
InChIKeyVPMLZENSHVQFSO-UHFFFAOYSA-N
MW454.56 g/mol
LogP6.52
Rot. Bonds12

About [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate

[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate (PubChem CID 54404191) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
PubChem CID54404191
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
SMILESCCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C27H34O6/c1-6-7-8-9-17-30-26-25(31-18-16-20(4)13-10-12-19(2)3)24-22(32-21(5)28)14-11-15-23(24)33-27(26)29/h7-8,11-12,14-16H,6,9-10,13,17-18H2,1-5H3
InChIKeyVPMLZENSHVQFSO-UHFFFAOYSA-N
XLogP6.52
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126

Frequently Asked Questions

What is the IUPAC name of [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate?
The IUPAC name of [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate (CID 54404191) is [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate.
What is the SMILES notation for [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate?
The canonical SMILES for [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate is CCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c2c(OC(C)=O)cccc2oc1=O.
What is the InChIKey of [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate?
The InChIKey is VPMLZENSHVQFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6/c1-6-7-8-9-17-30-26-25(31-18-16-20(4)13-10-12-19(2)3)24-22(32-21(5)28)14-11-15-23(24)33-27(26)29/h7-8,11-12,14-16H,6,9-10,13,17-18H2,1-5H3.
What are the key properties of [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate?
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate has a molecular weight of 454.56 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate is sourced from PubChem (CID 54404191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).