octadecan-1-amine;(E)-3-phenylprop-2-enal

C27H47NO — CID 175548086

IUPACoctadecan-1-amine;(E)-3-phenylprop-2-enal
SMILESCCCCCCCCCCCCCCCCCCN.O=C/C=C/c1ccccc1
InChIInChI=1S/C18H39N.C9H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;10-8-4-7-9-5-2-1-3-6-9/h2-19H2,1H3;1-8H/b;7-4+
InChIKeyRACGGFGXKJNIKH-DNLQIICGSA-N
MW401.68 g/mol
LogP8.11
Rot. Bonds18

About octadecan-1-amine;(E)-3-phenylprop-2-enal

octadecan-1-amine;(E)-3-phenylprop-2-enal (PubChem CID 175548086) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is octadecan-1-amine;(E)-3-phenylprop-2-enal.

Molecular Properties

Compound Nameoctadecan-1-amine;(E)-3-phenylprop-2-enal
PubChem CID175548086
Molecular FormulaC27H47NO
Molecular Weight401.68 g/mol
Exact Mass401.37
IUPAC Nameoctadecan-1-amine;(E)-3-phenylprop-2-enal
SMILESCCCCCCCCCCCCCCCCCCN.O=C/C=C/c1ccccc1
InChIInChI=1S/C18H39N.C9H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;10-8-4-7-9-5-2-1-3-6-9/h2-19H2,1H3;1-8H/b;7-4+
InChIKeyRACGGFGXKJNIKH-DNLQIICGSA-N
XLogP8.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

alumane;(E)-3-phenylprop-2-enal
CID 173462374
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CID 89198312
pentanedial;3-phenylprop-2-enal
CID 174110085
benzene;octadecan-1-amine
CID 175562752
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octadeca-1,3-dienylbenzene
CID 54155436
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
ethane-1,2-diol;(Z)-3-phenylprop-2-enal
CID 155351611
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
(E)-3-[4-(tetradecylamino)phenyl]prop-2-enal
CID 88747551
hexadecan-1-amine;phenol
CID 175347138
3-phenylprop-2-enal;propan-2-ol
CID 158457423

Frequently Asked Questions

What is the IUPAC name of octadecan-1-amine;(E)-3-phenylprop-2-enal?
The IUPAC name of octadecan-1-amine;(E)-3-phenylprop-2-enal (CID 175548086) is octadecan-1-amine;(E)-3-phenylprop-2-enal.
What is the SMILES notation for octadecan-1-amine;(E)-3-phenylprop-2-enal?
The canonical SMILES for octadecan-1-amine;(E)-3-phenylprop-2-enal is CCCCCCCCCCCCCCCCCCN.O=C/C=C/c1ccccc1.
What is the InChIKey of octadecan-1-amine;(E)-3-phenylprop-2-enal?
The InChIKey is RACGGFGXKJNIKH-DNLQIICGSA-N. The full InChI is InChI=1S/C18H39N.C9H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;10-8-4-7-9-5-2-1-3-6-9/h2-19H2,1H3;1-8H/b;7-4+.
What are the key properties of octadecan-1-amine;(E)-3-phenylprop-2-enal?
octadecan-1-amine;(E)-3-phenylprop-2-enal has a molecular weight of 401.68 g/mol, XLogP of 8.11, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecan-1-amine;(E)-3-phenylprop-2-enal is sourced from PubChem (CID 175548086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).