2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene

C42H70O3 — CID 85364376

IUPAC2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
SMILESC#CCCCCCCCCCCCCCCOCC(COCc1ccccc1)OCCCCCCCCCCCCCCC#C
InChIInChI=1S/C42H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-43-39-42(40-44-38-41-34-30-29-31-35-41)45-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2,29-31,34-35,42H,5-28,32-33,36-40H2
InChIKeyKHPFRFPAIMBZFZ-UHFFFAOYSA-N
MW623.02 g/mol
LogP12.01
Rot. Bonds35

About 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene

2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene (PubChem CID 85364376) has the molecular formula C42H70O3 and a molecular weight of 623.02 g/mol. Its IUPAC name is 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene.

Molecular Properties

Compound Name2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
PubChem CID85364376
Molecular FormulaC42H70O3
Molecular Weight623.02 g/mol
Exact Mass622.53
IUPAC Name2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene
SMILESC#CCCCCCCCCCCCCCCOCC(COCc1ccccc1)OCCCCCCCCCCCCCCC#C
InChIInChI=1S/C42H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-43-39-42(40-44-38-41-34-30-29-31-35-41)45-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2,29-31,34-35,42H,5-28,32-33,36-40H2
InChIKeyKHPFRFPAIMBZFZ-UHFFFAOYSA-N
XLogP12.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
CID 11967202
tridec-12-ynoxymethylbenzene
CID 87241604
undec-10-ynoxymethoxymethylbenzene
CID 156529711
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
CID 169059619
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 23256288
but-3-ynoxymethylbenzene
CID 11008213
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
4-(difluoromethoxy)butoxymethylbenzene
CID 122164098

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene?
The IUPAC name of 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene (CID 85364376) is 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene.
What is the SMILES notation for 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene?
The canonical SMILES for 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene is C#CCCCCCCCCCCCCCCOCC(COCc1ccccc1)OCCCCCCCCCCCCCCC#C.
What is the InChIKey of 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene?
The InChIKey is KHPFRFPAIMBZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-43-39-42(40-44-38-41-34-30-29-31-35-41)45-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2,29-31,34-35,42H,5-28,32-33,36-40H2.
What are the key properties of 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene?
2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene has a molecular weight of 623.02 g/mol, XLogP of 12.01, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hexadec-15-ynoxy)propoxymethylbenzene is sourced from PubChem (CID 85364376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).