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

C20H30O2 — CID 11034007

IUPAC(2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial
SMILESC=C1CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h9,13-14,16,18H,1,5-8,10-12H2,2-4H3/b17-9+/t16-,18+,19+,20+/m1/s1
InChIKeyGPKLPIBVWXEDDW-HZCSMASTSA-N
MW302.46 g/mol
LogP4.89
Rot. Bonds5

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

(2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial (PubChem CID 11034007) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial.

Molecular Properties

Compound Name(2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial
PubChem CID11034007
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial
SMILESC=C1CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h9,13-14,16,18H,1,5-8,10-12H2,2-4H3/b17-9+/t16-,18+,19+,20+/m1/s1
InChIKeyGPKLPIBVWXEDDW-HZCSMASTSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
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'}

Analyze (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial?
The IUPAC name of (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial (CID 11034007) is (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial.
What is the SMILES notation for (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial?
The canonical SMILES for (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial is C=C1CCC[C@@H]2[C@@](C)(C/C=C(/C=O)CC=O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial?
The InChIKey is GPKLPIBVWXEDDW-HZCSMASTSA-N. The full InChI is InChI=1S/C20H30O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h9,13-14,16,18H,1,5-8,10-12H2,2-4H3/b17-9+/t16-,18+,19+,20+/m1/s1.
What are the key properties of (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial?
(2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial has a molecular weight of 302.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethylidene]butanedial is sourced from PubChem (CID 11034007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).