(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate

C32H46O4 — CID 153323294

IUPAC(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c2c(c(OC(=O)CCCCCCCC)c3ccccc13)CCCC2
InChIInChI=1S/C32H46O4/c1-3-5-7-9-11-13-23-29(33)35-31-25-19-15-17-21-27(25)32(28-22-18-16-20-26(28)31)36-30(34)24-14-12-10-8-6-4-2/h15,17,19,21H,3-14,16,18,20,22-24H2,1-2H3
InChIKeyKLWSKTDLLDFLJP-UHFFFAOYSA-N
MW494.72 g/mol
LogP9.03
Rot. Bonds16

About (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate

(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate (PubChem CID 153323294) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate.

Molecular Properties

Compound Name(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
PubChem CID153323294
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c2c(c(OC(=O)CCCCCCCC)c3ccccc13)CCCC2
InChIInChI=1S/C32H46O4/c1-3-5-7-9-11-13-23-29(33)35-31-25-19-15-17-21-27(25)32(28-22-18-16-20-26(28)31)36-30(34)24-14-12-10-8-6-4-2/h15,17,19,21H,3-14,16,18,20,22-24H2,1-2H3
InChIKeyKLWSKTDLLDFLJP-UHFFFAOYSA-N
XLogP9.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
CID 172716273
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate?
The IUPAC name of (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate (CID 153323294) is (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate.
What is the SMILES notation for (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate?
The canonical SMILES for (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate is CCCCCCCCC(=O)Oc1c2c(c(OC(=O)CCCCCCCC)c3ccccc13)CCCC2.
What is the InChIKey of (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate?
The InChIKey is KLWSKTDLLDFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-3-5-7-9-11-13-23-29(33)35-31-25-19-15-17-21-27(25)32(28-22-18-16-20-26(28)31)36-30(34)24-14-12-10-8-6-4-2/h15,17,19,21H,3-14,16,18,20,22-24H2,1-2H3.
What are the key properties of (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate?
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate has a molecular weight of 494.72 g/mol, XLogP of 9.03, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate is sourced from PubChem (CID 153323294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).