1-heptacontoxyethanol

C72H146O2 — CID 169098461

IUPAC1-heptacontoxyethanol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)O
InChIInChI=1S/C72H146O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-74-72(2)73/h72-73H,3-71H2,1-2H3
InChIKeyPNEFKKRHQOZTJL-UHFFFAOYSA-N
MW1043.96 g/mol
LogP26.89
Rot. Bonds70

About 1-heptacontoxyethanol

1-heptacontoxyethanol (PubChem CID 169098461) has the molecular formula C72H146O2 and a molecular weight of 1043.96 g/mol. Its IUPAC name is 1-heptacontoxyethanol.

Molecular Properties

Compound Name1-heptacontoxyethanol
PubChem CID169098461
Molecular FormulaC72H146O2
Molecular Weight1043.96 g/mol
Exact Mass1043.13
IUPAC Name1-heptacontoxyethanol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)O
InChIInChI=1S/C72H146O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-74-72(2)73/h72-73H,3-71H2,1-2H3
InChIKeyPNEFKKRHQOZTJL-UHFFFAOYSA-N
XLogP26.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds70
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.96
LogP ≤ 526.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxyethanol
CID 19598527
1-(1-hexoxyethoxy)ethanol
CID 22559456
icosoxymethanediol
CID 175975847
(2R,3R)-3-octoxybutan-2-ol
CID 54496266
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
1-undecoxypropan-1-ol
CID 139971923
1-(17-methyloctadecoxy)ethanol
CID 87458732
1-heptoxypropan-1-ol
CID 19598529
1-amino-1-octoxypropan-2-ol
CID 174604466
1-undecoxybutan-1-ol
CID 139971924
1-(4-methylpentan-2-yloxy)dodecane
CID 15431041
4-chloro-4-pentoxybutan-2-ol
CID 88677691

Frequently Asked Questions

What is the IUPAC name of 1-heptacontoxyethanol?
The IUPAC name of 1-heptacontoxyethanol (CID 169098461) is 1-heptacontoxyethanol.
What is the SMILES notation for 1-heptacontoxyethanol?
The canonical SMILES for 1-heptacontoxyethanol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(C)O.
What is the InChIKey of 1-heptacontoxyethanol?
The InChIKey is PNEFKKRHQOZTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H146O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-74-72(2)73/h72-73H,3-71H2,1-2H3.
What are the key properties of 1-heptacontoxyethanol?
1-heptacontoxyethanol has a molecular weight of 1043.96 g/mol, XLogP of 26.89, 70 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptacontoxyethanol is sourced from PubChem (CID 169098461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).