2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate

C18H30O2 — CID 13085691

IUPAC2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C18H30O2/c1-13-7-8-16-17(3,4)10-6-11-18(16,5)15(13)9-12-20-14(2)19/h16H,6-12H2,1-5H3/t16-,18+/m1/s1
InChIKeyIXUDSASFSGZWEN-AEFFLSMTSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds3

About 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate

2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate (PubChem CID 13085691) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
PubChem CID13085691
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C18H30O2/c1-13-7-8-16-17(3,4)10-6-11-18(16,5)15(13)9-12-20-14(2)19/h16H,6-12H2,1-5H3/t16-,18+/m1/s1
InChIKeyIXUDSASFSGZWEN-AEFFLSMTSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The IUPAC name of 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate (CID 13085691) is 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate is CC(=O)OCCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
The InChIKey is IXUDSASFSGZWEN-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H30O2/c1-13-7-8-16-17(3,4)10-6-11-18(16,5)15(13)9-12-20-14(2)19/h16H,6-12H2,1-5H3/t16-,18+/m1/s1.
What are the key properties of 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate?
2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate has a molecular weight of 278.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl acetate is sourced from PubChem (CID 13085691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).