(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate

C31H40O4 — CID 135239614

IUPAC(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCC)c2cc(C)ccc12
InChIInChI=1S/C31H40O4/c1-4-6-8-10-12-18-28(32)34-30-24-16-14-15-17-25(24)31(27-22-23(3)20-21-26(27)30)35-29(33)19-13-11-9-7-5-2/h14-17,20-22H,4-13,18-19H2,1-3H3
InChIKeySRWVIVALKRRZCH-UHFFFAOYSA-N
MW476.66 g/mol
LogP8.83
Rot. Bonds14

About (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate

(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate (PubChem CID 135239614) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate.

Molecular Properties

Compound Name(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
PubChem CID135239614
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCC)c2cc(C)ccc12
InChIInChI=1S/C31H40O4/c1-4-6-8-10-12-18-28(32)34-30-24-16-14-15-17-25(24)31(27-22-23(3)20-21-26(27)30)35-29(33)19-13-11-9-7-5-2/h14-17,20-22H,4-13,18-19H2,1-3H3
InChIKeySRWVIVALKRRZCH-UHFFFAOYSA-N
XLogP8.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.83
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
CID 172716273
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate?
The IUPAC name of (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate (CID 135239614) is (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate.
What is the SMILES notation for (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate?
The canonical SMILES for (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate is CCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCC)c2cc(C)ccc12.
What is the InChIKey of (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate?
The InChIKey is SRWVIVALKRRZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4/c1-4-6-8-10-12-18-28(32)34-30-24-16-14-15-17-25(24)31(27-22-23(3)20-21-26(27)30)35-29(33)19-13-11-9-7-5-2/h14-17,20-22H,4-13,18-19H2,1-3H3.
What are the key properties of (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate?
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate has a molecular weight of 476.66 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-10-octanoyloxyanthracen-9-yl) octanoate is sourced from PubChem (CID 135239614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).