2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene

C27H38O4 — CID 153323114

IUPAC2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene
SMILESCCCCCC1=CCc2c(c(OCOCCC)c3ccccc3c2OCOCCC)C1
InChIInChI=1S/C27H38O4/c1-4-7-8-11-21-14-15-24-25(18-21)27(31-20-29-17-6-3)23-13-10-9-12-22(23)26(24)30-19-28-16-5-2/h9-10,12-14H,4-8,11,15-20H2,1-3H3
InChIKeyLSTMYXKYAXURMG-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.97
Rot. Bonds14

About 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene

2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene (PubChem CID 153323114) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene.

Molecular Properties

Compound Name2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene
PubChem CID153323114
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene
SMILESCCCCCC1=CCc2c(c(OCOCCC)c3ccccc3c2OCOCCC)C1
InChIInChI=1S/C27H38O4/c1-4-7-8-11-21-14-15-24-25(18-21)27(31-20-29-17-6-3)23-13-10-9-12-22(23)26(24)30-19-28-16-5-2/h9-10,12-14H,4-8,11,15-20H2,1-3H3
InChIKeyLSTMYXKYAXURMG-UHFFFAOYSA-N
XLogP6.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-pentyl-9,10-bis(propoxymethoxy)anthracene
CID 152708023
2-methyl-9,10-dipropoxy-1,4-dihydroanthracene
CID 139881193
2,3-dimethyl-1,4-bis(propoxymethoxy)naphthalene
CID 150871018
9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183
9,10-diheptoxy-1,4-dihydroanthracene
CID 153323236
1-pentylcyclopropene
CID 159067584
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
5-chloro-2-heptyl-1,4-dihydronaphthalene
CID 139960771
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
9,10-dioctoxyanthracene
CID 21304201
9,10-diethoxy-1,4-dihydroanthracene
CID 139881185

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene?
The IUPAC name of 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene (CID 153323114) is 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene.
What is the SMILES notation for 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene?
The canonical SMILES for 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene is CCCCCC1=CCc2c(c(OCOCCC)c3ccccc3c2OCOCCC)C1.
What is the InChIKey of 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene?
The InChIKey is LSTMYXKYAXURMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-4-7-8-11-21-14-15-24-25(18-21)27(31-20-29-17-6-3)23-13-10-9-12-22(23)26(24)30-19-28-16-5-2/h9-10,12-14H,4-8,11,15-20H2,1-3H3.
What are the key properties of 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene?
2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene has a molecular weight of 426.60 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-9,10-bis(propoxymethoxy)-1,4-dihydroanthracene is sourced from PubChem (CID 153323114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).