[(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate

C22H26O5 — CID 145465725

IUPAC[(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate
SMILESC/C=C\COC(=O)c1ccc2cc(OCCCCCCOC=O)ccc2c1
InChIInChI=1S/C22H26O5/c1-2-3-13-27-22(24)20-9-8-19-16-21(11-10-18(19)15-20)26-14-7-5-4-6-12-25-17-23/h2-3,8-11,15-17H,4-7,12-14H2,1H3/b3-2-
InChIKeyMSLBOZNRXSPSII-IHWYPQMZSA-N
MW370.45 g/mol
LogP4.68
Rot. Bonds12

About [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate

[(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 145465725) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate
PubChem CID145465725
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate
SMILESC/C=C\COC(=O)c1ccc2cc(OCCCCCCOC=O)ccc2c1
InChIInChI=1S/C22H26O5/c1-2-3-13-27-22(24)20-9-8-19-16-21(11-10-18(19)15-20)26-14-7-5-4-6-12-25-17-23/h2-3,8-11,15-17H,4-7,12-14H2,1H3/b3-2-
InChIKeyMSLBOZNRXSPSII-IHWYPQMZSA-N
XLogP4.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(6-prop-1-enoxyhexoxy)naphthalene-2-carboxylic acid
CID 150671699
5-formyloxypentyl 4-(4-methoxybutoxy)benzoate
CID 90194224
[(E)-but-2-enyl] 3-(2-methoxyethoxy)benzoate
CID 60568148
3-formyloxypropyl 4-(6-methoxyhexoxy)benzoate
CID 122550535
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
[(E)-but-2-enyl] 4-ethoxybenzoate
CID 78830423
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
4-(4-formyloxybutoxy)benzoic acid
CID 143677137
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate (CID 145465725) is [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate is C/C=C\COC(=O)c1ccc2cc(OCCCCCCOC=O)ccc2c1.
What is the InChIKey of [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is MSLBOZNRXSPSII-IHWYPQMZSA-N. The full InChI is InChI=1S/C22H26O5/c1-2-3-13-27-22(24)20-9-8-19-16-21(11-10-18(19)15-20)26-14-7-5-4-6-12-25-17-23/h2-3,8-11,15-17H,4-7,12-14H2,1H3/b3-2-.
What are the key properties of [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate?
[(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 6-(6-formyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 145465725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).