(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid

C15H18O3 — CID 82086109

IUPAC(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESCC(C)(C)c1ccc2c(c1)/C(=C/C(=O)O)CCO2
InChIInChI=1S/C15H18O3/c1-15(2,3)11-4-5-13-12(9-11)10(6-7-18-13)8-14(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)/b10-8+
InChIKeyWSPKZHAGWIVISD-CSKARUKUSA-N
MW246.31 g/mol
LogP3.23
Rot. Bonds1

About (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid

(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid (PubChem CID 82086109) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
PubChem CID82086109
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid
SMILESCC(C)(C)c1ccc2c(c1)/C(=C/C(=O)O)CCO2
InChIInChI=1S/C15H18O3/c1-15(2,3)11-4-5-13-12(9-11)10(6-7-18-13)8-14(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)/b10-8+
InChIKeyWSPKZHAGWIVISD-CSKARUKUSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 70360379
(2E)-2-(6-nitro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 67763549
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84641775
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
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8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid
CID 75366647
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
8-tert-butyl-3,4-dihydro-2H-1-benzoxepin-5-one
CID 15754865
7-tert-butyl-3,4-dihydronaphthalene-1-carboxylic acid
CID 82081831
N-(5-tert-butyl-2-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46581242

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid?
The IUPAC name of (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid (CID 82086109) is (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid is CC(C)(C)c1ccc2c(c1)/C(=C/C(=O)O)CCO2.
What is the InChIKey of (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid?
The InChIKey is WSPKZHAGWIVISD-CSKARUKUSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,3)11-4-5-13-12(9-11)10(6-7-18-13)8-14(16)17/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)/b10-8+.
What are the key properties of (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid?
(2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid has a molecular weight of 246.31 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-tert-butyl-2,3-dihydrochromen-4-ylidene)acetic acid is sourced from PubChem (CID 82086109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).