1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane

C40H78O3 — CID 101354147

IUPAC1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane
SMILESC#CCOCC(COCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-39-40(38-41-35-6-3)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,40H,4-5,7-39H2,1-2H3
InChIKeyNEBQQXVKNYCGIF-UHFFFAOYSA-N
MW607.06 g/mol
LogP12.78
Rot. Bonds38

About 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane

1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane (PubChem CID 101354147) has the molecular formula C40H78O3 and a molecular weight of 607.06 g/mol. Its IUPAC name is 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane.

Molecular Properties

Compound Name1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane
PubChem CID101354147
Molecular FormulaC40H78O3
Molecular Weight607.06 g/mol
Exact Mass606.60
IUPAC Name1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane
SMILESC#CCOCC(COCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-39-40(38-41-35-6-3)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,40H,4-5,7-39H2,1-2H3
InChIKeyNEBQQXVKNYCGIF-UHFFFAOYSA-N
XLogP12.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.06
LogP ≤ 512.78
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

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CID 71331054
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CID 53428013
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498
1-(prop-2-ynoxymethoxy)decane
CID 156529651
1-(2-dodecoxydecoxy)dodecane
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1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane?
The IUPAC name of 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane (CID 101354147) is 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane.
What is the SMILES notation for 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane?
The canonical SMILES for 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane is C#CCOCC(COCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane?
The InChIKey is NEBQQXVKNYCGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-39-40(38-41-35-6-3)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h3,40H,4-5,7-39H2,1-2H3.
What are the key properties of 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane?
1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane has a molecular weight of 607.06 g/mol, XLogP of 12.78, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane is sourced from PubChem (CID 101354147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).