2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate

C33H50O4 — CID 102393098

IUPAC2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
SMILESCCCCCCCCCC(CCCCCCCC(C)=O)OC(=O)[C@@](C)(OC)c1cccc2ccccc12
InChIInChI=1S/C33H50O4/c1-5-6-7-8-9-12-15-23-29(24-16-13-10-11-14-20-27(2)34)37-32(35)33(3,36-4)31-26-19-22-28-21-17-18-25-30(28)31/h17-19,21-22,25-26,29H,5-16,20,23-24H2,1-4H3/t29?,33-/m0/s1
InChIKeyLQMDFCVVDUKRAP-CJEZNJPTSA-N
MW510.76 g/mol
LogP9.07
Rot. Bonds20

About 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate

2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate (PubChem CID 102393098) has the molecular formula C33H50O4 and a molecular weight of 510.76 g/mol. Its IUPAC name is 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
PubChem CID102393098
Molecular FormulaC33H50O4
Molecular Weight510.76 g/mol
Exact Mass510.37
IUPAC Name2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
SMILESCCCCCCCCCC(CCCCCCCC(C)=O)OC(=O)[C@@](C)(OC)c1cccc2ccccc12
InChIInChI=1S/C33H50O4/c1-5-6-7-8-9-12-15-23-29(24-16-13-10-11-14-20-27(2)34)37-32(35)33(3,36-4)31-26-19-22-28-21-17-18-25-30(28)31/h17-19,21-22,25-26,29H,5-16,20,23-24H2,1-4H3/t29?,33-/m0/s1
InChIKeyLQMDFCVVDUKRAP-CJEZNJPTSA-N
XLogP9.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
[(4S)-dec-1-yn-4-yl] (2R)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 101437820
5-naphthalen-1-ylheptadecan-2-one
CID 142778100
2-chloroethyl 2-methoxy-2-naphthalen-1-ylpropanoate
CID 67769540
1-(1,1-dimethoxy-1-naphthalen-1-yldecan-2-yl)naphthalene
CID 150761297
6-(anthracene-9-carbonyloxy)hexadecanoic acid
CID 100923517
(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
CID 102301756
[(2-chlorophenyl)-phenylmethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102381389
anisole;hexadecan-2-one
CID 167511071
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741

Frequently Asked Questions

What is the IUPAC name of 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The IUPAC name of 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate (CID 102393098) is 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The canonical SMILES for 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate is CCCCCCCCCC(CCCCCCCC(C)=O)OC(=O)[C@@](C)(OC)c1cccc2ccccc12.
What is the InChIKey of 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
The InChIKey is LQMDFCVVDUKRAP-CJEZNJPTSA-N. The full InChI is InChI=1S/C33H50O4/c1-5-6-7-8-9-12-15-23-29(24-16-13-10-11-14-20-27(2)34)37-32(35)33(3,36-4)31-26-19-22-28-21-17-18-25-30(28)31/h17-19,21-22,25-26,29H,5-16,20,23-24H2,1-4H3/t29?,33-/m0/s1.
What are the key properties of 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate?
2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate has a molecular weight of 510.76 g/mol, XLogP of 9.07, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxononadecan-10-yl (2S)-2-methoxy-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 102393098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).