ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene

C41H87NO — CID 170615601

IUPACethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene
SMILESC=C(CCCCCCCCC)C(C)(CCCCCCCC)CCCCNCCCO.C=CC.CC.CCCCCCCC
InChIInChI=1S/C28H57NO.C8H18.C3H6.C2H6/c1-5-7-9-11-13-14-16-21-27(3)28(4,22-17-15-12-10-8-6-2)23-18-19-24-29-25-20-26-30;1-3-5-7-8-6-4-2;1-3-2;1-2/h29-30H,3,5-26H2,1-2,4H3;3-8H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyYSQDQMGGYIKFKP-UHFFFAOYSA-N
MW610.15 g/mol
LogP14.17
Rot. Bonds29

About ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene

ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene (PubChem CID 170615601) has the molecular formula C41H87NO and a molecular weight of 610.15 g/mol. Its IUPAC name is ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene.

Molecular Properties

Compound Nameethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene
PubChem CID170615601
Molecular FormulaC41H87NO
Molecular Weight610.15 g/mol
Exact Mass609.68
IUPAC Nameethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene
SMILESC=C(CCCCCCCCC)C(C)(CCCCCCCC)CCCCNCCCO.C=CC.CC.CCCCCCCC
InChIInChI=1S/C28H57NO.C8H18.C3H6.C2H6/c1-5-7-9-11-13-14-16-21-27(3)28(4,22-17-15-12-10-8-6-2)23-18-19-24-29-25-20-26-30;1-3-5-7-8-6-4-2;1-3-2;1-2/h29-30H,3,5-26H2,1-2,4H3;3-8H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyYSQDQMGGYIKFKP-UHFFFAOYSA-N
XLogP14.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene?
The IUPAC name of ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene (CID 170615601) is ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene.
What is the SMILES notation for ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene?
The canonical SMILES for ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene is C=C(CCCCCCCCC)C(C)(CCCCCCCC)CCCCNCCCO.C=CC.CC.CCCCCCCC.
What is the InChIKey of ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene?
The InChIKey is YSQDQMGGYIKFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO.C8H18.C3H6.C2H6/c1-5-7-9-11-13-14-16-21-27(3)28(4,22-17-15-12-10-8-6-2)23-18-19-24-29-25-20-26-30;1-3-5-7-8-6-4-2;1-3-2;1-2/h29-30H,3,5-26H2,1-2,4H3;3-8H2,1-2H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene?
ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene has a molecular weight of 610.15 g/mol, XLogP of 14.17, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(5-methyl-6-methylidene-5-octylpentadecyl)amino]propan-1-ol;octane;prop-1-ene is sourced from PubChem (CID 170615601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).