(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol

C14H17NO5 — CID 6446431

IUPAC(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H17NO5/c1-14(2,3)13(16)5-4-9-6-11-12(20-8-19-11)7-10(9)15(17)18/h4-7,13,16H,8H2,1-3H3/b5-4+
InChIKeyDJFKZMWDVNBWLK-SNAWJCMRSA-N
MW279.29 g/mol
LogP2.74
Rot. Bonds3

About (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol

(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol (PubChem CID 6446431) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
PubChem CID6446431
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol
SMILESCC(C)(C)C(O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C14H17NO5/c1-14(2,3)13(16)5-4-9-6-11-12(20-8-19-11)7-10(9)15(17)18/h4-7,13,16H,8H2,1-3H3/b5-4+
InChIKeyDJFKZMWDVNBWLK-SNAWJCMRSA-N
XLogP2.74
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
4-tert-butyl-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]phenol
CID 825693
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
5-(2,2-dimethylpropyl)-6-nitro-1,3-benzodioxole
CID 20811673
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
CID 2953977

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol?
The IUPAC name of (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol (CID 6446431) is (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol.
What is the SMILES notation for (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol?
The canonical SMILES for (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol is CC(C)(C)C(O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol?
The InChIKey is DJFKZMWDVNBWLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)13(16)5-4-9-6-11-12(20-8-19-11)7-10(9)15(17)18/h4-7,13,16H,8H2,1-3H3/b5-4+.
What are the key properties of (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol?
(E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol has a molecular weight of 279.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)pent-1-en-3-ol is sourced from PubChem (CID 6446431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).