[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate

C23H30O6 — CID 23038432

IUPAC[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
SMILESCCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)C(C)(C)C)c2cc(C)ccc12
InChIInChI=1S/C23H30O6/c1-8-9-10-17(24)28-18-15-12-11-14(2)13-16(15)19(21(27-7)20(18)26-6)29-22(25)23(3,4)5/h11-13H,8-10H2,1-7H3
InChIKeyOSBPVQYWHJMLBO-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.21
Rot. Bonds7

About [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate

[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate (PubChem CID 23038432) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
PubChem CID23038432
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
SMILESCCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)C(C)(C)C)c2cc(C)ccc12
InChIInChI=1S/C23H30O6/c1-8-9-10-17(24)28-18-15-12-11-14(2)13-16(15)19(21(27-7)20(18)26-6)29-22(25)23(3,4)5/h11-13H,8-10H2,1-7H3
InChIKeyOSBPVQYWHJMLBO-UHFFFAOYSA-N
XLogP5.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078
(2-chloro-5-methylphenyl) pentanoate
CID 78780315

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate?
The IUPAC name of [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate (CID 23038432) is [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate.
What is the SMILES notation for [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate?
The canonical SMILES for [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate is CCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)C(C)(C)C)c2cc(C)ccc12.
What is the InChIKey of [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate?
The InChIKey is OSBPVQYWHJMLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-8-9-10-17(24)28-18-15-12-11-14(2)13-16(15)19(21(27-7)20(18)26-6)29-22(25)23(3,4)5/h11-13H,8-10H2,1-7H3.
What are the key properties of [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate?
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate has a molecular weight of 402.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate is sourced from PubChem (CID 23038432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).