9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene

C35H56O2 — CID 153323148

IUPAC9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
SMILESCCCCCCCCOc1c2c(c(OCCCCCCCC)c3ccccc13)CC(CCCCC)CC2
InChIInChI=1S/C35H56O2/c1-4-7-10-12-14-19-26-36-34-30-22-17-18-23-31(30)35(37-27-20-15-13-11-8-5-2)33-28-29(21-16-9-6-3)24-25-32(33)34/h17-18,22-23,29H,4-16,19-21,24-28H2,1-3H3
InChIKeyYXTOEIDCORATMY-UHFFFAOYSA-N
MW508.83 g/mol
LogP11.00
Rot. Bonds20

About 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene

9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene (PubChem CID 153323148) has the molecular formula C35H56O2 and a molecular weight of 508.83 g/mol. Its IUPAC name is 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene.

Molecular Properties

Compound Name9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
PubChem CID153323148
Molecular FormulaC35H56O2
Molecular Weight508.83 g/mol
Exact Mass508.43
IUPAC Name9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
SMILESCCCCCCCCOc1c2c(c(OCCCCCCCC)c3ccccc13)CC(CCCCC)CC2
InChIInChI=1S/C35H56O2/c1-4-7-10-12-14-19-26-36-34-30-22-17-18-23-31(30)35(37-27-20-15-13-11-8-5-2)33-28-29(21-16-9-6-3)24-25-32(33)34/h17-18,22-23,29H,4-16,19-21,24-28H2,1-3H3
InChIKeyYXTOEIDCORATMY-UHFFFAOYSA-N
XLogP11.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,10-dimethoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
CID 153323217
2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene
CID 153323128
9,10-dioctoxyanthracene
CID 21304201
9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183
9,10-diheptoxy-1,4-dihydroanthracene
CID 153323236
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
(4-dodecylcyclohexyl) 3-[10-[3-(4-dodecylcyclohexyl)oxy-3-oxopropoxy]anthracen-9-yl]oxypropanoate
CID 155660059
2-[[(7S)-7-undecyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 144530116

Frequently Asked Questions

What is the IUPAC name of 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene?
The IUPAC name of 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene (CID 153323148) is 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene.
What is the SMILES notation for 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene?
The canonical SMILES for 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene is CCCCCCCCOc1c2c(c(OCCCCCCCC)c3ccccc13)CC(CCCCC)CC2.
What is the InChIKey of 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene?
The InChIKey is YXTOEIDCORATMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O2/c1-4-7-10-12-14-19-26-36-34-30-22-17-18-23-31(30)35(37-27-20-15-13-11-8-5-2)33-28-29(21-16-9-6-3)24-25-32(33)34/h17-18,22-23,29H,4-16,19-21,24-28H2,1-3H3.
What are the key properties of 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene?
9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene has a molecular weight of 508.83 g/mol, XLogP of 11.00, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene is sourced from PubChem (CID 153323148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).