naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate

C30H30O4 — CID 159972832

IUPACnaphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate
SMILESC=CCC(O)c1cccc2ccccc12.C=CCOC(C)=O.O=Cc1cccc2ccccc12
InChIInChI=1S/C14H14O.C11H8O.C5H8O2/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-3-4-7-5(2)6/h2-5,7-10,14-15H,1,6H2;1-8H;3H,1,4H2,2H3
InChIKeyOETSYEJESNRHMW-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.84
Rot. Bonds6

About naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate

naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate (PubChem CID 159972832) has the molecular formula C30H30O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate.

Molecular Properties

Compound Namenaphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate
PubChem CID159972832
Molecular FormulaC30H30O4
Molecular Weight454.57 g/mol
Exact Mass454.21
IUPAC Namenaphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate
SMILESC=CCC(O)c1cccc2ccccc12.C=CCOC(C)=O.O=Cc1cccc2ccccc12
InChIInChI=1S/C14H14O.C11H8O.C5H8O2/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-3-4-7-5(2)6/h2-5,7-10,14-15H,1,6H2;1-8H;3H,1,4H2,2H3
InChIKeyOETSYEJESNRHMW-UHFFFAOYSA-N
XLogP6.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate?
The IUPAC name of naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate (CID 159972832) is naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate.
What is the SMILES notation for naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate?
The canonical SMILES for naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate is C=CCC(O)c1cccc2ccccc12.C=CCOC(C)=O.O=Cc1cccc2ccccc12.
What is the InChIKey of naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate?
The InChIKey is OETSYEJESNRHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C11H8O.C5H8O2/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-3-4-7-5(2)6/h2-5,7-10,14-15H,1,6H2;1-8H;3H,1,4H2,2H3.
What are the key properties of naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate?
naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate has a molecular weight of 454.57 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carbaldehyde;1-naphthalen-1-ylbut-3-en-1-ol;prop-2-enyl acetate is sourced from PubChem (CID 159972832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).