[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate

C27H38O7 — CID 19886888

IUPAC[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
SMILESCCCCC(C)COC(=O)Oc1cc(OC)c(OC(=O)OCC(C)CCCC)c2ccccc12
InChIInChI=1S/C27H38O7/c1-6-8-12-19(3)17-31-26(28)33-23-16-24(30-5)25(22-15-11-10-14-21(22)23)34-27(29)32-18-20(4)13-9-7-2/h10-11,14-16,19-20H,6-9,12-13,17-18H2,1-5H3
InChIKeyRDEVOMADXMFXPT-UHFFFAOYSA-N
MW474.59 g/mol
LogP7.53
Rot. Bonds13

About [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate

[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate (PubChem CID 19886888) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate.

Molecular Properties

Compound Name[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
PubChem CID19886888
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
SMILESCCCCC(C)COC(=O)Oc1cc(OC)c(OC(=O)OCC(C)CCCC)c2ccccc12
InChIInChI=1S/C27H38O7/c1-6-8-12-19(3)17-31-26(28)33-23-16-24(30-5)25(22-15-11-10-14-21(22)23)34-27(29)32-18-20(4)13-9-7-2/h10-11,14-16,19-20H,6-9,12-13,17-18H2,1-5H3
InChIKeyRDEVOMADXMFXPT-UHFFFAOYSA-N
XLogP7.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
(3-methoxy-4-propoxynaphthalen-1-yl) methyl carbonate
CID 19872769
[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate
CID 153323186
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
(2-butyl-4-methoxynaphthalen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 14100498
[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
CID 91704527
(3,4-dimethoxynaphthalen-1-yl) N-propylcarbamate
CID 22367386
[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate
CID 153323271
2-methylpentyl 2-(2-methoxyphenyl)acetate
CID 129279384
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
The IUPAC name of [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate (CID 19886888) is [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate.
What is the SMILES notation for [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
The canonical SMILES for [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate is CCCCC(C)COC(=O)Oc1cc(OC)c(OC(=O)OCC(C)CCCC)c2ccccc12.
What is the InChIKey of [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
The InChIKey is RDEVOMADXMFXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O7/c1-6-8-12-19(3)17-31-26(28)33-23-16-24(30-5)25(22-15-11-10-14-21(22)23)34-27(29)32-18-20(4)13-9-7-2/h10-11,14-16,19-20H,6-9,12-13,17-18H2,1-5H3.
What are the key properties of [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate?
[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate has a molecular weight of 474.59 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate is sourced from PubChem (CID 19886888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).