5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal

C14H20O3 — CID 71813625

IUPAC5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
SMILESCC1(C)O[C@H]2C=CC=C(CCCCC=O)[C@H]2O1
InChIInChI=1S/C14H20O3/c1-14(2)16-12-9-6-8-11(13(12)17-14)7-4-3-5-10-15/h6,8-10,12-13H,3-5,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyGTANQJQLPARQBL-QWHCGFSZSA-N
MW236.31 g/mol
LogP2.76
Rot. Bonds5

About 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal

5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal (PubChem CID 71813625) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal.

Molecular Properties

Compound Name5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
PubChem CID71813625
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
SMILESCC1(C)O[C@H]2C=CC=C(CCCCC=O)[C@H]2O1
InChIInChI=1S/C14H20O3/c1-14(2)16-12-9-6-8-11(13(12)17-14)7-4-3-5-10-15/h6,8-10,12-13H,3-5,7H2,1-2H3/t12-,13+/m0/s1
InChIKeyGTANQJQLPARQBL-QWHCGFSZSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6E,7aR)-2,2-dimethyl-6-propylidene-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 9991103
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
6-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]hexane-2,3-dione
CID 71813451
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-1-chloropentan-2-one
CID 71813457
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624
4-[[(4R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 89090901
8-[2-(4-Cyclohexa-1,3-dien-1-ylbutyl)-1,3-dioxolan-2-yl]octanal
CID 118182157
(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 10965149
(3aR,7aS)-4-butyl-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole
CID 12062323
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pent-1-en-3-one
CID 45113707
1-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113709

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal?
The IUPAC name of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal (CID 71813625) is 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal.
What is the SMILES notation for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal?
The canonical SMILES for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal is CC1(C)O[C@H]2C=CC=C(CCCCC=O)[C@H]2O1.
What is the InChIKey of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal?
The InChIKey is GTANQJQLPARQBL-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H20O3/c1-14(2)16-12-9-6-8-11(13(12)17-14)7-4-3-5-10-15/h6,8-10,12-13H,3-5,7H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal?
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal has a molecular weight of 236.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal is sourced from PubChem (CID 71813625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).