(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid

C18H24O2 — CID 84641775

IUPAC(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
SMILESCC(C)(C)c1ccc2c(c1)/C(=C/C(=O)O)CCC2(C)C
InChIInChI=1S/C18H24O2/c1-17(2,3)13-6-7-15-14(11-13)12(10-16(19)20)8-9-18(15,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)/b12-10+
InChIKeyFSZMXHNPWOIAIV-ZRDIBKRKSA-N
MW272.39 g/mol
LogP4.52
Rot. Bonds1

About (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid

(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid (PubChem CID 84641775) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
PubChem CID84641775
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
SMILESCC(C)(C)c1ccc2c(c1)/C(=C/C(=O)O)CCC2(C)C
InChIInChI=1S/C18H24O2/c1-17(2,3)13-6-7-15-14(11-13)12(10-16(19)20)8-9-18(15,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)/b12-10+
InChIKeyFSZMXHNPWOIAIV-ZRDIBKRKSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid (CID 84641775) is (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid is CC(C)(C)c1ccc2c(c1)/C(=C/C(=O)O)CCC2(C)C.
What is the InChIKey of (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
The InChIKey is FSZMXHNPWOIAIV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2,3)13-6-7-15-14(11-13)12(10-16(19)20)8-9-18(15,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)/b12-10+.
What are the key properties of (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid?
(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid has a molecular weight of 272.39 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid is sourced from PubChem (CID 84641775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).