(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate

C27H40O5 — CID 23038514

IUPAC(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OCCCC)c2ccc(C(C)C)cc12
InChIInChI=1S/C27H40O5/c1-7-9-11-12-13-14-23(28)32-25-22-18-20(19(3)4)15-16-21(22)24(31-17-10-8-2)26(29-5)27(25)30-6/h15-16,18-19H,7-14,17H2,1-6H3
InChIKeyWCBXHVHBULUMRZ-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.43
Rot. Bonds14

About (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate

(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate (PubChem CID 23038514) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate.

Molecular Properties

Compound Name(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
PubChem CID23038514
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OCCCC)c2ccc(C(C)C)cc12
InChIInChI=1S/C27H40O5/c1-7-9-11-12-13-14-23(28)32-25-22-18-20(19(3)4)15-16-21(22)24(31-17-10-8-2)26(29-5)27(25)30-6/h15-16,18-19H,7-14,17H2,1-6H3
InChIKeyWCBXHVHBULUMRZ-UHFFFAOYSA-N
XLogP7.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
(6-benzyl-2,3-dimethoxy-4-pentoxynaphthalen-1-yl) propanoate
CID 57193117
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate?
The IUPAC name of (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate (CID 23038514) is (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate.
What is the SMILES notation for (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate?
The canonical SMILES for (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate is CCCCCCCC(=O)Oc1c(OC)c(OC)c(OCCCC)c2ccc(C(C)C)cc12.
What is the InChIKey of (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate?
The InChIKey is WCBXHVHBULUMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-7-9-11-12-13-14-23(28)32-25-22-18-20(19(3)4)15-16-21(22)24(31-17-10-8-2)26(29-5)27(25)30-6/h15-16,18-19H,7-14,17H2,1-6H3.
What are the key properties of (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate?
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate has a molecular weight of 444.61 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate is sourced from PubChem (CID 23038514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).