[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate

C34H42O6 — CID 139758653

IUPAC[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate
SMILESCCCCCCOC(=O)OC1=C(C2=C(OC(=O)OCCCCCC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C34H42O6/c1-3-5-7-13-23-37-33(35)39-29-21-19-25-15-9-11-17-27(25)31(29)32-28-18-12-10-16-26(28)20-22-30(32)40-34(36)38-24-14-8-6-4-2/h9-12,15-18H,3-8,13-14,19-24H2,1-2H3
InChIKeyZTMPYCJNWIGYFH-UHFFFAOYSA-N
MW546.70 g/mol
LogP9.17
Rot. Bonds13

About [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate

[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate (PubChem CID 139758653) has the molecular formula C34H42O6 and a molecular weight of 546.70 g/mol. Its IUPAC name is [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate.

Molecular Properties

Compound Name[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate
PubChem CID139758653
Molecular FormulaC34H42O6
Molecular Weight546.70 g/mol
Exact Mass546.30
IUPAC Name[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate
SMILESCCCCCCOC(=O)OC1=C(C2=C(OC(=O)OCCCCCC)CCc3ccccc32)c2ccccc2CC1
InChIInChI=1S/C34H42O6/c1-3-5-7-13-23-37-33(35)39-29-21-19-25-15-9-11-17-27(25)31(29)32-28-18-12-10-16-26(28)20-22-30(32)40-34(36)38-24-14-8-6-4-2/h9-12,15-18H,3-8,13-14,19-24H2,1-2H3
InChIKeyZTMPYCJNWIGYFH-UHFFFAOYSA-N
XLogP9.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
hexyl (2-phenylphenyl) carbonate
CID 67180373
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
hexyl (2-phenylphenyl) carbonate;plutonium;dicarbonate
CID 174935978
(2-aminophenyl) pentyl carbonate
CID 139745164
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
hexyl (2-propylphenyl) carbonate
CID 67179757
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
chrysen-1-yl hexyl carbonate
CID 175200150
(4-aminophenyl) decyl carbonate
CID 139745082
heptyl 7-phenylheptyl carbonate
CID 67251382

Frequently Asked Questions

What is the IUPAC name of [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate?
The IUPAC name of [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate (CID 139758653) is [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate.
What is the SMILES notation for [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate?
The canonical SMILES for [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate is CCCCCCOC(=O)OC1=C(C2=C(OC(=O)OCCCCCC)CCc3ccccc32)c2ccccc2CC1.
What is the InChIKey of [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate?
The InChIKey is ZTMPYCJNWIGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O6/c1-3-5-7-13-23-37-33(35)39-29-21-19-25-15-9-11-17-27(25)31(29)32-28-18-12-10-16-26(28)20-22-30(32)40-34(36)38-24-14-8-6-4-2/h9-12,15-18H,3-8,13-14,19-24H2,1-2H3.
What are the key properties of [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate?
[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate has a molecular weight of 546.70 g/mol, XLogP of 9.17, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate is sourced from PubChem (CID 139758653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).