sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate

C18H19NaO3 — CID 21354868

IUPACsodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate
SMILESC/C=C(/c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H20O3.Na/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14;/h5-11H,1-4H3,(H,19,20);/q;+1/p-1/b16-5-;
InChIKeyXHGQPFAGUVUQDQ-ZTQBIIPRSA-M
MW306.34 g/mol
LogP0.03
Rot. Bonds4

About sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate

sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate (PubChem CID 21354868) has the molecular formula C18H19NaO3 and a molecular weight of 306.34 g/mol. Its IUPAC name is sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate.

Molecular Properties

Compound Namesodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate
PubChem CID21354868
Molecular FormulaC18H19NaO3
Molecular Weight306.34 g/mol
Exact Mass306.12
IUPAC Namesodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate
SMILESC/C=C(/c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H20O3.Na/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14;/h5-11H,1-4H3,(H,19,20);/q;+1/p-1/b16-5-;
InChIKeyXHGQPFAGUVUQDQ-ZTQBIIPRSA-M
XLogP0.03
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoic acid
CID 21354869
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
4-(6-methoxynaphthalene-2-carbonyl)benzoic acid
CID 70129561
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
2,2,3,3,3-pentafluoro-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 103750502
3-(6-methoxynaphthalen-2-yl)but-3-en-2-one
CID 142826310
2-(4-methoxyphenoxy)-2-methylpropanoate
CID 7645712
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
(6-methoxynaphthalen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477818
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
6-methoxy-N-methylnaphthalene-2-carbohydrazide
CID 116845699

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate?
The IUPAC name of sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate (CID 21354868) is sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate.
What is the SMILES notation for sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate?
The canonical SMILES for sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate is C/C=C(/c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate?
The InChIKey is XHGQPFAGUVUQDQ-ZTQBIIPRSA-M. The full InChI is InChI=1S/C18H20O3.Na/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14;/h5-11H,1-4H3,(H,19,20);/q;+1/p-1/b16-5-;.
What are the key properties of sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate?
sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate has a molecular weight of 306.34 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpent-3-enoate is sourced from PubChem (CID 21354868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).