acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

C16H28O — CID 143002875

IUPACacetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCC=O.C[C@H]1CC2=C(C[C@@H]1C)C(C)(C)CCC2
InChIInChI=1S/C14H24.C2H4O/c1-10-8-12-6-5-7-14(3,4)13(12)9-11(10)2;1-2-3/h10-11H,5-9H2,1-4H3;2H,1H3/t10-,11-;/m0./s1
InChIKeyUAYWSCJTFRVUCN-ACMTZBLWSA-N
MW236.40 g/mol
LogP4.76
Rot. Bonds

About acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene (PubChem CID 143002875) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Nameacetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
PubChem CID143002875
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Nameacetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILESCC=O.C[C@H]1CC2=C(C[C@@H]1C)C(C)(C)CCC2
InChIInChI=1S/C14H24.C2H4O/c1-10-8-12-6-5-7-14(3,4)13(12)9-11(10)2;1-2-3/h10-11H,5-9H2,1-4H3;2H,1H3/t10-,11-;/m0./s1
InChIKeyUAYWSCJTFRVUCN-ACMTZBLWSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.76
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'}

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Related Compounds

(2R,3R)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143276982
6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione
CID 563512
1-methyl-4-[(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl]piperazine
CID 574983
(2R,3R)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
CID 797255
4,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalene
CID 71441384
(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
CID 98128536
4-(chloromethyl)-2-(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1,3-dioxolane
CID 3098028
(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
CID 7296002
2-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanol
CID 123337911
1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 7001572
5,5-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one
CID 71497678
(2E)-2-ethylidene-3,3-dimethylcyclohexan-1-one
CID 24976474

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The IUPAC name of acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene (CID 143002875) is acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene.
What is the SMILES notation for acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The canonical SMILES for acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene is CC=O.C[C@H]1CC2=C(C[C@@H]1C)C(C)(C)CCC2.
What is the InChIKey of acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
The InChIKey is UAYWSCJTFRVUCN-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H24.C2H4O/c1-10-8-12-6-5-7-14(3,4)13(12)9-11(10)2;1-2-3/h10-11H,5-9H2,1-4H3;2H,1H3/t10-,11-;/m0./s1.
What are the key properties of acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene?
acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene has a molecular weight of 236.40 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 143002875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).