(Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal

C15H22O — CID 10584936

IUPAC(Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal
SMILESCC1=CC(C)(C)[C@@H]2CC[C@@H](C)[C@]12/C=C\C=O
InChIInChI=1S/C15H22O/c1-11-6-7-13-14(3,4)10-12(2)15(11,13)8-5-9-16/h5,8-11,13H,6-7H2,1-4H3/b8-5+/t11-,13+,15-/m1/s1
InChIKeyKIKWLDHFSIKNAL-WNFJFBCBSA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds2

About (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal

(Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal (PubChem CID 10584936) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal
PubChem CID10584936
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal
SMILESCC1=CC(C)(C)[C@@H]2CC[C@@H](C)[C@]12/C=C\C=O
InChIInChI=1S/C15H22O/c1-11-6-7-13-14(3,4)10-12(2)15(11,13)8-5-9-16/h5,8-11,13H,6-7H2,1-4H3/b8-5+/t11-,13+,15-/m1/s1
InChIKeyKIKWLDHFSIKNAL-WNFJFBCBSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.76
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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Related Compounds

(1S,2R,5S,6S,7S)-2,6,8-trimethyltricyclo[5.3.1.01,5]undec-8-ene-6-carbaldehyde
CID 162906642
(E)-3-(4,4-dimethylcyclohexyl)prop-2-enal
CID 130596296
(2R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-en-11-one
CID 134965033
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
CID 87989743
(1S,2S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 150596922
(1S,2S,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 1201552
propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
CID 67218541
(3R,4aR,8aS)-3,6,8,8-tetramethyl-1,2,3,4,5,8a-hexahydronaphthalen-4a-ol
CID 11637075
8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one
CID 14191400
(4R)-3,3,4-trimethyl-2-oxocyclohexane-1-carbaldehyde
CID 90686947
(E)-3-[(5S)-2,5-dimethyl-1,3-dioxaspiro[3.5]nonan-5-yl]prop-2-enal
CID 20719936
(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enal
CID 10998575

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal?
The IUPAC name of (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal (CID 10584936) is (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal?
The canonical SMILES for (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal is CC1=CC(C)(C)[C@@H]2CC[C@@H](C)[C@]12/C=C\C=O.
What is the InChIKey of (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal?
The InChIKey is KIKWLDHFSIKNAL-WNFJFBCBSA-N. The full InChI is InChI=1S/C15H22O/c1-11-6-7-13-14(3,4)10-12(2)15(11,13)8-5-9-16/h5,8-11,13H,6-7H2,1-4H3/b8-5+/t11-,13+,15-/m1/s1.
What are the key properties of (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal?
(Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(3R,3aR,6aS)-3,4,6,6-tetramethyl-1,2,3,6a-tetrahydropentalen-3a-yl]prop-2-enal is sourced from PubChem (CID 10584936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).