(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate

C29H42O5 — CID 153323087

IUPAC(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cc(OC)c(OC(=O)CCCCCCCC)c2ccccc12
InChIInChI=1S/C29H42O5/c1-4-6-8-10-12-14-20-27(30)33-25-22-26(32-3)29(24-19-17-16-18-23(24)25)34-28(31)21-15-13-11-9-7-5-2/h16-19,22H,4-15,20-21H2,1-3H3
InChIKeyAVNGGFUDCBHXCA-UHFFFAOYSA-N
MW470.65 g/mol
LogP8.16
Rot. Bonds17

About (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate

(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate (PubChem CID 153323087) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate.

Molecular Properties

Compound Name(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
PubChem CID153323087
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cc(OC)c(OC(=O)CCCCCCCC)c2ccccc12
InChIInChI=1S/C29H42O5/c1-4-6-8-10-12-14-20-27(30)33-25-22-26(32-3)29(24-19-17-16-18-23(24)25)34-28(31)21-15-13-11-9-7-5-2/h16-19,22H,4-15,20-21H2,1-3H3
InChIKeyAVNGGFUDCBHXCA-UHFFFAOYSA-N
XLogP8.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.16
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

(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate?
The IUPAC name of (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate (CID 153323087) is (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate.
What is the SMILES notation for (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate?
The canonical SMILES for (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate is CCCCCCCCC(=O)Oc1cc(OC)c(OC(=O)CCCCCCCC)c2ccccc12.
What is the InChIKey of (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate?
The InChIKey is AVNGGFUDCBHXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O5/c1-4-6-8-10-12-14-20-27(30)33-25-22-26(32-3)29(24-19-17-16-18-23(24)25)34-28(31)21-15-13-11-9-7-5-2/h16-19,22H,4-15,20-21H2,1-3H3.
What are the key properties of (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate?
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate has a molecular weight of 470.65 g/mol, XLogP of 8.16, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate is sourced from PubChem (CID 153323087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).