trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde

C19H24O — CID 101452751

IUPACtrans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
SMILESCC1(C)[C@@H](/C=C/C=C/c2ccccc2)CC[C@@]1(C)C=O
InChIInChI=1S/C19H24O/c1-18(2)17(13-14-19(18,3)15-20)12-8-7-11-16-9-5-4-6-10-16/h4-12,15,17H,13-14H2,1-3H3/b11-7+,12-8+/t17-,19-/m0/s1
InChIKeyILUWREJHQCRJSL-CELPLJLLSA-N
MW268.40 g/mol
LogP4.90
Rot. Bonds4

About trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde

trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde (PubChem CID 101452751) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
PubChem CID101452751
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Nametrans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
SMILESCC1(C)[C@@H](/C=C/C=C/c2ccccc2)CC[C@@]1(C)C=O
InChIInChI=1S/C19H24O/c1-18(2)17(13-14-19(18,3)15-20)12-8-7-11-16-9-5-4-6-10-16/h4-12,15,17H,13-14H2,1-3H3/b11-7+,12-8+/t17-,19-/m0/s1
InChIKeyILUWREJHQCRJSL-CELPLJLLSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde with MolForge

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Related Compounds

cis-(1S,3R)-1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 7054115
1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate
CID 4660169
trans-(1S,3S)-1,2,2-trimethyl-3-[(Z)-2-phenylethenyl]cyclopentane-1-carboxylate
CID 7324820
4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
CID 125479499
4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88641143
alumane;(E)-3-phenylprop-2-enal
CID 173462374
7,7-dimethyl-1-[(Z)-2-phenylethenyl]bicyclo[2.2.1]heptan-2-one
CID 135289881
(2E,4E)-1-cyclopropyl-5-phenylpenta-2,4-dien-1-one
CID 21176370

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde (CID 101452751) is trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde is CC1(C)[C@@H](/C=C/C=C/c2ccccc2)CC[C@@]1(C)C=O.
What is the InChIKey of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
The InChIKey is ILUWREJHQCRJSL-CELPLJLLSA-N. The full InChI is InChI=1S/C19H24O/c1-18(2)17(13-14-19(18,3)15-20)12-8-7-11-16-9-5-4-6-10-16/h4-12,15,17H,13-14H2,1-3H3/b11-7+,12-8+/t17-,19-/m0/s1.
What are the key properties of trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde?
trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde has a molecular weight of 268.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde is sourced from PubChem (CID 101452751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).