1,3-di(pentadecoxy)-2-propylbenzene

C39H72O2 — CID 91341779

IUPAC1,3-di(pentadecoxy)-2-propylbenzene
SMILESCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C39H72O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-35-40-38-33-31-34-39(37(38)32-6-3)41-36-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h31,33-34H,4-30,32,35-36H2,1-3H3
InChIKeyNHEHYZDDGHZMJL-UHFFFAOYSA-N
MW573.00 g/mol
LogP13.58
Rot. Bonds32

About 1,3-di(pentadecoxy)-2-propylbenzene

1,3-di(pentadecoxy)-2-propylbenzene (PubChem CID 91341779) has the molecular formula C39H72O2 and a molecular weight of 573.00 g/mol. Its IUPAC name is 1,3-di(pentadecoxy)-2-propylbenzene.

Molecular Properties

Compound Name1,3-di(pentadecoxy)-2-propylbenzene
PubChem CID91341779
Molecular FormulaC39H72O2
Molecular Weight573.00 g/mol
Exact Mass572.55
IUPAC Name1,3-di(pentadecoxy)-2-propylbenzene
SMILESCCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C39H72O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-35-40-38-33-31-34-39(37(38)32-6-3)41-36-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h31,33-34H,4-30,32,35-36H2,1-3H3
InChIKeyNHEHYZDDGHZMJL-UHFFFAOYSA-N
XLogP13.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.00
LogP ≤ 513.58
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

2-ethyl-3-hexoxyphenol
CID 118561746
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
2-(2-chloro-6-decoxyphenyl)ethanamine
CID 114321578
3-tetradecoxybenzene-1,2-diol
CID 152769078
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-butyl-2-nonoxybenzene
CID 118255282
2-dodecoxy-1-methoxy-3-propoxybenzene
CID 142743634
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650

Frequently Asked Questions

What is the IUPAC name of 1,3-di(pentadecoxy)-2-propylbenzene?
The IUPAC name of 1,3-di(pentadecoxy)-2-propylbenzene (CID 91341779) is 1,3-di(pentadecoxy)-2-propylbenzene.
What is the SMILES notation for 1,3-di(pentadecoxy)-2-propylbenzene?
The canonical SMILES for 1,3-di(pentadecoxy)-2-propylbenzene is CCCCCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCCCCC)c1CCC.
What is the InChIKey of 1,3-di(pentadecoxy)-2-propylbenzene?
The InChIKey is NHEHYZDDGHZMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-35-40-38-33-31-34-39(37(38)32-6-3)41-36-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h31,33-34H,4-30,32,35-36H2,1-3H3.
What are the key properties of 1,3-di(pentadecoxy)-2-propylbenzene?
1,3-di(pentadecoxy)-2-propylbenzene has a molecular weight of 573.00 g/mol, XLogP of 13.58, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(pentadecoxy)-2-propylbenzene is sourced from PubChem (CID 91341779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).