(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal

C19H30O2 — CID 57409862

IUPAC(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O
InChIInChI=1S/C19H30O2/c1-13(12-20)6-8-15-14(2)7-9-16-18(3,4)17(21)10-11-19(15,16)5/h6,12,15-17,21H,2,7-11H2,1,3-5H3/b13-6+/t15-,16-,17-,19+/m0/s1
InChIKeyVIBIHOWJZCXZNF-WUWWUOSASA-N
MW290.45 g/mol
LogP4.29
Rot. Bonds3

About (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal

(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal (PubChem CID 57409862) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
PubChem CID57409862
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
SMILESC=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O
InChIInChI=1S/C19H30O2/c1-13(12-20)6-8-15-14(2)7-9-16-18(3,4)17(21)10-11-19(15,16)5/h6,12,15-17,21H,2,7-11H2,1,3-5H3/b13-6+/t15-,16-,17-,19+/m0/s1
InChIKeyVIBIHOWJZCXZNF-WUWWUOSASA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
The IUPAC name of (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal (CID 57409862) is (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
The canonical SMILES for (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal is C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O.
What is the InChIKey of (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
The InChIKey is VIBIHOWJZCXZNF-WUWWUOSASA-N. The full InChI is InChI=1S/C19H30O2/c1-13(12-20)6-8-15-14(2)7-9-16-18(3,4)17(21)10-11-19(15,16)5/h6,12,15-17,21H,2,7-11H2,1,3-5H3/b13-6+/t15-,16-,17-,19+/m0/s1.
What are the key properties of (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal has a molecular weight of 290.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal is sourced from PubChem (CID 57409862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).