(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate

C27H40O5 — CID 56613078

IUPAC(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(C)CC)c2cc(C(C)C)ccc12
InChIInChI=1S/C27H40O5/c1-8-10-11-12-13-14-23(28)32-24-21-16-15-20(18(3)4)17-22(21)25(31-19(5)9-2)27(30-7)26(24)29-6/h15-19H,8-14H2,1-7H3
InChIKeyXXSQUHHDMNDSSI-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.42
Rot. Bonds13

About (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate

(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate (PubChem CID 56613078) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate.

Molecular Properties

Compound Name(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
PubChem CID56613078
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(C)CC)c2cc(C(C)C)ccc12
InChIInChI=1S/C27H40O5/c1-8-10-11-12-13-14-23(28)32-24-21-16-15-20(18(3)4)17-22(21)25(31-19(5)9-2)27(30-7)26(24)29-6/h15-19H,8-14H2,1-7H3
InChIKeyXXSQUHHDMNDSSI-UHFFFAOYSA-N
XLogP7.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.42
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-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate?
The IUPAC name of (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate (CID 56613078) is (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate.
What is the SMILES notation for (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate?
The canonical SMILES for (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate is CCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(C)CC)c2cc(C(C)C)ccc12.
What is the InChIKey of (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate?
The InChIKey is XXSQUHHDMNDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-8-10-11-12-13-14-23(28)32-24-21-16-15-20(18(3)4)17-22(21)25(31-19(5)9-2)27(30-7)26(24)29-6/h15-19H,8-14H2,1-7H3.
What are the key properties of (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate?
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate has a molecular weight of 444.61 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate is sourced from PubChem (CID 56613078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).