(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal

C19H24O4 — CID 11267064

IUPAC(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal
SMILESCC(C)=CCO[C@H]1COc2ccc(/C=C/C=O)cc2OC1(C)C
InChIInChI=1S/C19H24O4/c1-14(2)9-11-21-18-13-22-16-8-7-15(6-5-10-20)12-17(16)23-19(18,3)4/h5-10,12,18H,11,13H2,1-4H3/b6-5+/t18-/m0/s1
InChIKeyKYZNGNPVABVNKB-QWNKOJSDSA-N
MW316.40 g/mol
LogP3.80
Rot. Bonds5

About (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal

(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal (PubChem CID 11267064) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal
PubChem CID11267064
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal
SMILESCC(C)=CCO[C@H]1COc2ccc(/C=C/C=O)cc2OC1(C)C
InChIInChI=1S/C19H24O4/c1-14(2)9-11-21-18-13-22-16-8-7-15(6-5-10-20)12-17(16)23-19(18,3)4/h5-10,12,18H,11,13H2,1-4H3/b6-5+/t18-/m0/s1
InChIKeyKYZNGNPVABVNKB-QWNKOJSDSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal?
The IUPAC name of (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal (CID 11267064) is (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal is CC(C)=CCO[C@H]1COc2ccc(/C=C/C=O)cc2OC1(C)C.
What is the InChIKey of (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal?
The InChIKey is KYZNGNPVABVNKB-QWNKOJSDSA-N. The full InChI is InChI=1S/C19H24O4/c1-14(2)9-11-21-18-13-22-16-8-7-15(6-5-10-20)12-17(16)23-19(18,3)4/h5-10,12,18H,11,13H2,1-4H3/b6-5+/t18-/m0/s1.
What are the key properties of (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal?
(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal has a molecular weight of 316.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal is sourced from PubChem (CID 11267064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).