(2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal

C17H28O — CID 122535959

IUPAC(2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal
SMILESC=C/C(C=O)=C1/C(C)CCC(C(C)C)C[C@H]1CC
InChIInChI=1S/C17H28O/c1-6-14-10-16(12(3)4)9-8-13(5)17(14)15(7-2)11-18/h7,11-14,16H,2,6,8-10H2,1,3-5H3/b17-15+/t13?,14-,16?/m1/s1
InChIKeyKCJDEHOCDDBPAM-WFIMXLECSA-N
MW248.41 g/mol
LogP4.79
Rot. Bonds4

About (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal

(2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal (PubChem CID 122535959) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal.

Molecular Properties

Compound Name(2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal
PubChem CID122535959
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal
SMILESC=C/C(C=O)=C1/C(C)CCC(C(C)C)C[C@H]1CC
InChIInChI=1S/C17H28O/c1-6-14-10-16(12(3)4)9-8-13(5)17(14)15(7-2)11-18/h7,11-14,16H,2,6,8-10H2,1,3-5H3/b17-15+/t13?,14-,16?/m1/s1
InChIKeyKCJDEHOCDDBPAM-WFIMXLECSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal?
The IUPAC name of (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal (CID 122535959) is (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal.
What is the SMILES notation for (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal?
The canonical SMILES for (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal is C=C/C(C=O)=C1/C(C)CCC(C(C)C)C[C@H]1CC.
What is the InChIKey of (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal?
The InChIKey is KCJDEHOCDDBPAM-WFIMXLECSA-N. The full InChI is InChI=1S/C17H28O/c1-6-14-10-16(12(3)4)9-8-13(5)17(14)15(7-2)11-18/h7,11-14,16H,2,6,8-10H2,1,3-5H3/b17-15+/t13?,14-,16?/m1/s1.
What are the key properties of (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal?
(2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal has a molecular weight of 248.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2R)-2-ethyl-7-methyl-4-propan-2-ylcycloheptylidene]but-3-enal is sourced from PubChem (CID 122535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).