2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal

C14H22O — CID 102388255

IUPAC2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal
SMILESC=C(C)[C@@]1(C(C)(C)C=O)CC=C(C)CC1
InChIInChI=1S/C14H22O/c1-11(2)14(13(4,5)10-15)8-6-12(3)7-9-14/h6,10H,1,7-9H2,2-5H3/t14-/m1/s1
InChIKeyVHPALCHSUHGWGN-CQSZACIVSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

About 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal

2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal (PubChem CID 102388255) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal.

Molecular Properties

Compound Name2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal
PubChem CID102388255
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal
SMILESC=C(C)[C@@]1(C(C)(C)C=O)CC=C(C)CC1
InChIInChI=1S/C14H22O/c1-11(2)14(13(4,5)10-15)8-6-12(3)7-9-14/h6,10H,1,7-9H2,2-5H3/t14-/m1/s1
InChIKeyVHPALCHSUHGWGN-CQSZACIVSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal?
The IUPAC name of 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal (CID 102388255) is 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal.
What is the SMILES notation for 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal?
The canonical SMILES for 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal is C=C(C)[C@@]1(C(C)(C)C=O)CC=C(C)CC1.
What is the InChIKey of 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal?
The InChIKey is VHPALCHSUHGWGN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22O/c1-11(2)14(13(4,5)10-15)8-6-12(3)7-9-14/h6,10H,1,7-9H2,2-5H3/t14-/m1/s1.
What are the key properties of 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal?
2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal has a molecular weight of 206.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1S)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-yl]propanal is sourced from PubChem (CID 102388255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).