(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal

C15H24O — CID 163049815

IUPAC(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal
SMILESC=C1CC[C@H](C)C(C)(C)[C@@H]1C/C=C(\C)C=O
InChIInChI=1S/C15H24O/c1-11(10-16)6-9-14-12(2)7-8-13(3)15(14,4)5/h6,10,13-14H,2,7-9H2,1,3-5H3/b11-6+/t13-,14+/m0/s1
InChIKeyRPZAZSFFYAYDLY-QWAJQTJBSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds3

About (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal

(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal (PubChem CID 163049815) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal
PubChem CID163049815
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal
SMILESC=C1CC[C@H](C)C(C)(C)[C@@H]1C/C=C(\C)C=O
InChIInChI=1S/C15H24O/c1-11(10-16)6-9-14-12(2)7-8-13(3)15(14,4)5/h6,10,13-14H,2,7-9H2,1,3-5H3/b11-6+/t13-,14+/m0/s1
InChIKeyRPZAZSFFYAYDLY-QWAJQTJBSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal?
The IUPAC name of (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal (CID 163049815) is (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal.
What is the SMILES notation for (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal?
The canonical SMILES for (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal is C=C1CC[C@H](C)C(C)(C)[C@@H]1C/C=C(\C)C=O.
What is the InChIKey of (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal?
The InChIKey is RPZAZSFFYAYDLY-QWAJQTJBSA-N. The full InChI is InChI=1S/C15H24O/c1-11(10-16)6-9-14-12(2)7-8-13(3)15(14,4)5/h6,10,13-14H,2,7-9H2,1,3-5H3/b11-6+/t13-,14+/m0/s1.
What are the key properties of (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal?
(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal has a molecular weight of 220.36 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal is sourced from PubChem (CID 163049815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).